MiMeDB: Showing metabocard for Bacteriohopanepentol ether (MMDBc0004625)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:32:55 UTC

Update Date

2025-10-07 16:04:54 UTC

Metabolite ID

MMDBc0004625

Metabolite Identification

Common Name

Bacteriohopanepentol ether

Description

Bacteriohopanepentol ether is a member of the hopanoid class of compounds. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100322D          

 65 70  0  0  1  0            999 V2000
    4.7044   -3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7614   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2363   -2.7841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1334   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -3.6418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8773   -2.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2633   -2.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5064   -3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7259   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -2.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5436   -2.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6223   -3.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8154   -3.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1739   -2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8933   -4.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364   -1.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6489   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5464   -3.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8413   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -2.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0535   -4.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -3.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199   -4.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -2.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373   -3.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215   -2.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634   -2.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 23 22  1  6  0  0  0
 24 12  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 14  1  0  0  0  0
 36 27  1  0  0  0  0
 37  4  1  6  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 37 28  1  0  0  0  0
 38  5  1  1  0  0  0
 38 15  1  0  0  0  0
 38 27  1  0  0  0  0
 38 29  1  0  0  0  0
 39  6  1  6  0  0  0
 39 17  1  0  0  0  0
 39 28  1  0  0  0  0
 40  7  1  1  0  0  0
 40 18  1  0  0  0  0
 40 29  1  0  0  0  0
 40 39  1  0  0  0  0
 41 21  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 30  1  0  0  0  0
 43 21  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 41  1  0  0  0  0
 51 20  1  0  0  0  0
 51 35  1  0  0  0  0
 52 22  1  0  0  0  0
 23 53  1  1  0  0  0
 24 54  1  1  0  0  0
 55 25  1  0  0  0  0
 56 26  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  1  0  0  0
 60 30  1  0  0  0  0
 61 31  1  0  0  0  0
 62 32  1  0  0  0  0
 63 33  1  0  0  0  0
 64 34  1  0  0  0  0
 65 35  1  0  0  0  0
M  END


  Mrv1652305152100322D          

 65 70  0  0  1  0            999 V2000
    4.7044   -3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4189   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7614   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2633   -2.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8478   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7259   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -2.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8154   -3.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9364   -1.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6489   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5464   -3.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8413   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4293   -2.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2768   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -4.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -3.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199   -4.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -2.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373   -3.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215   -2.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634   -2.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 22  1  1  0  0  0  0
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 23 11  1  0  0  0  0
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 24 12  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 14  1  0  0  0  0
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 37  4  1  6  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 37 28  1  0  0  0  0
 38  5  1  1  0  0  0
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 39  6  1  6  0  0  0
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 50 41  1  0  0  0  0
 51 20  1  0  0  0  0
 51 35  1  0  0  0  0
 52 22  1  0  0  0  0
 23 53  1  1  0  0  0
 24 54  1  1  0  0  0
 55 25  1  0  0  0  0
 56 26  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  1  0  0  0
 60 30  1  0  0  0  0
 61 31  1  0  0  0  0
 62 32  1  0  0  0  0
 63 33  1  0  0  0  0
 64 34  1  0  0  0  0
 65 35  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004625

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC([H])(O)C([H])(O)C([H])(O)C([H])(O)COC1([H])C([H])(N)C([H])(O)C([H])(O)C1(O)CO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@@]2([H])[C@@]3(C)CCCC(C)(C)[C@@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23-,24+,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,37+,38+,39-,40-,41?/m1/s1

> <INCHI_KEY>
XEANNUUZOVZDTG-RKHQQARHSA-N

> <FORMULA>
C41H73NO9

> <MOLECULAR_WEIGHT>
724.033

> <EXACT_MASS>
723.528532935

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
82.9774849830431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
2.6498674066666688

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.672072786076129

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898082348337217

> <JCHEM_PKA_STRONGEST_BASIC>
8.165070562959075

> <JCHEM_POLAR_SURFACE_AREA>
197.08999999999997

> <JCHEM_REFRACTIVITY>
194.1368

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       8.782  -6.881   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.303  -7.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.420  -8.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.105  -2.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.539  -3.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.552  -7.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.683  -7.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.552  -4.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.474  -3.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.967  -3.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.287  -3.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.565  -6.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.460  -7.942   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.028  -5.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.045  -4.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.781  -2.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.059  -6.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.046  -7.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.115  -4.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.784  -5.341   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.088  -3.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.782  -5.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.448  -4.571   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.041  -5.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.449  -5.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.450  -4.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.491  -6.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.504  -4.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.492  -5.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.612  -6.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.783  -4.571   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.116  -5.341   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.118  -7.192   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.888  -5.859   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.451  -5.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.997  -7.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.011  -4.053   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.015  -5.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.028  -5.837   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.522  -6.158   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.858  -4.714   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      18.468  -7.903   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      18.548  -3.381   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.449  -6.881   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.450  -3.031   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.783  -3.031   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.116  -6.881   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.745  -8.599   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.420  -5.698   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.104  -3.809   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.117  -4.571   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      10.115  -6.111   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.367  -6.109   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.535  -5.517   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.449  -3.801   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      15.450  -6.111   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.967  -8.263   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.998  -4.693   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.016  -6.478   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      20.011  -8.360   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.783  -6.111   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.116  -3.801   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      22.656  -7.273   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      22.440  -4.421   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      19.532  -3.803   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   14   15                                                       
CONECT    9   10   28                                                       
CONECT   10    9   29                                                       
CONECT   11   16   23                                                       
CONECT   12   17   24                                                       
CONECT   13   18   27                                                       
CONECT   14    8   36                                                       
CONECT   15    8   38                                                       
CONECT   16   11   37                                                       
CONECT   17   12   39                                                       
CONECT   18   13   40                                                       
CONECT   19   22   25                                                       
CONECT   20   26   51                                                       
CONECT   21   41   43                                                       
CONECT   22    1   19   23   52                                             
CONECT   23   11   22   24   53                                             
CONECT   24   12   23   37   54                                             
CONECT   25   19   31   44   55                                             
CONECT   26   20   32   45   56                                             
CONECT   27   13   36   38   57                                             
CONECT   28    9   37   39   58                                             
CONECT   29   10   38   40   59                                             
CONECT   30   33   35   42   60                                             
CONECT   31   25   32   46   61                                             
CONECT   32   26   31   47   62                                             
CONECT   33   30   34   48   63                                             
CONECT   34   33   41   49   64                                             
CONECT   35   30   41   51   65                                             
CONECT   36    2    3   14   27                                             
CONECT   37    4   16   24   28                                             
CONECT   38    5   15   27   29                                             
CONECT   39    6   17   28   40                                             
CONECT   40    7   18   29   39                                             
CONECT   41   21   34   35   50                                             
CONECT   42   30                                                            
CONECT   43   21                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   41                                                            
CONECT   51   20   35                                                       
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

Synonyms

Not Available

Molecular Formula

C₄₁H₇₃NO₉

Average Mass

724.033

Monoisotopic Mass

723.528532935

IUPAC Name

1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC([H])(O)C([H])(O)C([H])(O)C([H])(O)COC1([H])C([H])(N)C([H])(O)C([H])(O)C1(O)CO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@@]2([H])[C@@]3(C)CCCC(C)(C)[C@@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23-,24+,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,37+,38+,39-,40-,41?/m1/s1

InChI Key

XEANNUUZOVZDTG-RKHQQARHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Bacteriohopanoids

Alternative Parents

Substituents

Bacteriohopane skeleton
Sesquaterpenoid
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
23-hydroxysteroid
Hydroxysteroid
Steroid
Pentose monosaccharide
Aminocyclitol or derivatives
Aminocyclitol
Cyclitol or derivatives
Cyclopentanol
Monosaccharide
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Polyol
Ether
Dialkyl ether
Organooxygen compound
Primary alcohol
Primary amine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Primary aliphatic amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.84	ALOGPS
logP	2.65	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	197.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.14 m³·mol⁻¹	ChemAxon
Polarizability	82.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	514.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	215.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	583.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	703.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	570.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	146.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2615.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	664.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	242.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	494.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	442.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	181.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	220.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	19.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	232.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	551.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	518.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1441.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1132.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Bacteriohopanepentol ether_TMS_1	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1988.23
Gas Chromatography	Bacteriohopanepentol ether_TMS_2	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1029.68
Gas Chromatography	Bacteriohopanepentol ether_TMS_3	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1155.17
Gas Chromatography	Bacteriohopanepentol ether_TMS_4	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2015.41
Gas Chromatography	Bacteriohopanepentol ether_TMS_5	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1938.88
Gas Chromatography	Bacteriohopanepentol ether_TMS_6	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	998.879
Gas Chromatography	Bacteriohopanepentol ether_TMS_7	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1804.46
Gas Chromatography	Bacteriohopanepentol ether_TMS_8	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3303.81
Gas Chromatography	Bacteriohopanepentol ether_TMS_9	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3190.01
Gas Chromatography	Bacteriohopanepentol ether_TMS_10	CC(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1810.52
Gas Chromatography	Bacteriohopanepentol ether_TMS_11	CC(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1005.08
Gas Chromatography	Bacteriohopanepentol ether_TMS_12	CC(CC(O[Si](C)(C)C)C(O)C(O)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2492.28
Gas Chromatography	Bacteriohopanepentol ether_TMS_13	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2164.96
Gas Chromatography	Bacteriohopanepentol ether_TMS_14	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3314.17
Gas Chromatography	Bacteriohopanepentol ether_TMS_15	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1620.47
Gas Chromatography	Bacteriohopanepentol ether_TMS_16	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2124.24
Gas Chromatography	Bacteriohopanepentol ether_TMS_17	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3278.31
Gas Chromatography	Bacteriohopanepentol ether_TMS_18	CC(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	787.591
Gas Chromatography	Bacteriohopanepentol ether_TMS_19	CC(CC(O)C(O[Si](C)(C)C)C(O)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2136.45
Gas Chromatography	Bacteriohopanepentol ether_TMS_20	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	4713.93
Gas Chromatography	Bacteriohopanepentol ether_TMS_21	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2391.17
Gas Chromatography	Bacteriohopanepentol ether_TMS_22	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1333.07
Gas Chromatography	Bacteriohopanepentol ether_TMS_23	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	286.105
Gas Chromatography	Bacteriohopanepentol ether_TMS_24	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2901.71
Gas Chromatography	Bacteriohopanepentol ether_TMS_25	CC(CC(O)C(O)C(O[Si](C)(C)C)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1042.61
Gas Chromatography	Bacteriohopanepentol ether_TMS_26	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	592.433
Gas Chromatography	Bacteriohopanepentol ether_TMS_27	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2050.75
Gas Chromatography	Bacteriohopanepentol ether_TMS_28	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2694.73
Gas Chromatography	Bacteriohopanepentol ether_TMS_29	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2866.14
Gas Chromatography	Bacteriohopanepentol ether_TMS_30	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1308.54
Gas Chromatography	Bacteriohopanepentol ether_TMS_31	CC(CC(O)C(O)C(O)C(COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1377.86
Gas Chromatography	Bacteriohopanepentol ether_TMS_32	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2240.6
Gas Chromatography	Bacteriohopanepentol ether_TMS_33	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2310.1
Gas Chromatography	Bacteriohopanepentol ether_TMS_34	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1282.38
Gas Chromatography	Bacteriohopanepentol ether_TMS_35	CC(CC(O)C(O)C(O)C(COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1222.84
Gas Chromatography	Bacteriohopanepentol ether_TMS_36	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3676.83
Gas Chromatography	Bacteriohopanepentol ether_TMS_37	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3739.36
Gas Chromatography	Bacteriohopanepentol ether_TMS_38	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	784.676
Gas Chromatography	Bacteriohopanepentol ether_TMS_39	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1306.41
Gas Chromatography	Bacteriohopanepentol ether_TMS_40	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1893.08
Gas Chromatography	Bacteriohopanepentol ether_TMS_41	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	3115.26
Gas Chromatography	Bacteriohopanepentol ether_TMS_42	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1668.79
Gas Chromatography	Bacteriohopanepentol ether_TMS_43	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1905.11
Gas Chromatography	Bacteriohopanepentol ether_TMS_44	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	1976.63
Gas Chromatography	Bacteriohopanepentol ether_TMS_45	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2359.3
Gas Chromatography	Bacteriohopanepentol ether_TMS_46	CC(CC(O)C(O)C(O)C(O)COC1C(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard non polar	2025-10-23	2984.39
Gas Chromatography	Bacteriohopanepentol ether_TMS_1	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1683.25
Gas Chromatography	Bacteriohopanepentol ether_TMS_2	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1484.01
Gas Chromatography	Bacteriohopanepentol ether_TMS_3	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2632.7
Gas Chromatography	Bacteriohopanepentol ether_TMS_4	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1123.02
Gas Chromatography	Bacteriohopanepentol ether_TMS_5	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	973.419
Gas Chromatography	Bacteriohopanepentol ether_TMS_6	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2377.92
Gas Chromatography	Bacteriohopanepentol ether_TMS_7	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1978.77
Gas Chromatography	Bacteriohopanepentol ether_TMS_8	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1619.68
Gas Chromatography	Bacteriohopanepentol ether_TMS_9	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3261.07
Gas Chromatography	Bacteriohopanepentol ether_TMS_10	CC(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2568.45
Gas Chromatography	Bacteriohopanepentol ether_TMS_11	CC(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1411.24
Gas Chromatography	Bacteriohopanepentol ether_TMS_12	CC(CC(O[Si](C)(C)C)C(O)C(O)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2516.78
Gas Chromatography	Bacteriohopanepentol ether_TMS_13	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2424.02
Gas Chromatography	Bacteriohopanepentol ether_TMS_14	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3086.44
Gas Chromatography	Bacteriohopanepentol ether_TMS_15	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2838.44
Gas Chromatography	Bacteriohopanepentol ether_TMS_16	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2770.03
Gas Chromatography	Bacteriohopanepentol ether_TMS_17	CC(CC(O[Si](C)(C)C)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3724.68
Gas Chromatography	Bacteriohopanepentol ether_TMS_18	CC(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1082.07
Gas Chromatography	Bacteriohopanepentol ether_TMS_19	CC(CC(O)C(O[Si](C)(C)C)C(O)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1250.97
Gas Chromatography	Bacteriohopanepentol ether_TMS_20	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1763.67
Gas Chromatography	Bacteriohopanepentol ether_TMS_21	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1793.64
Gas Chromatography	Bacteriohopanepentol ether_TMS_22	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1798.04
Gas Chromatography	Bacteriohopanepentol ether_TMS_23	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3225.9
Gas Chromatography	Bacteriohopanepentol ether_TMS_24	CC(CC(O)C(O[Si](C)(C)C)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3536.1
Gas Chromatography	Bacteriohopanepentol ether_TMS_25	CC(CC(O)C(O)C(O[Si](C)(C)C)C(COC1C(N)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2196.51
Gas Chromatography	Bacteriohopanepentol ether_TMS_26	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2231.07
Gas Chromatography	Bacteriohopanepentol ether_TMS_27	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2656.47
Gas Chromatography	Bacteriohopanepentol ether_TMS_28	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	4372.91
Gas Chromatography	Bacteriohopanepentol ether_TMS_29	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1688.48
Gas Chromatography	Bacteriohopanepentol ether_TMS_30	CC(CC(O)C(O)C(O[Si](C)(C)C)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2745.26
Gas Chromatography	Bacteriohopanepentol ether_TMS_31	CC(CC(O)C(O)C(O)C(COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1190.36
Gas Chromatography	Bacteriohopanepentol ether_TMS_32	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2354.46
Gas Chromatography	Bacteriohopanepentol ether_TMS_33	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O)C1(CO)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3549.13
Gas Chromatography	Bacteriohopanepentol ether_TMS_34	CC(CC(O)C(O)C(O)C(COC1C(N)C(O)C(O)C1(O)CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	20.048
Gas Chromatography	Bacteriohopanepentol ether_TMS_35	CC(CC(O)C(O)C(O)C(COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1821.5
Gas Chromatography	Bacteriohopanepentol ether_TMS_36	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2421.17
Gas Chromatography	Bacteriohopanepentol ether_TMS_37	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1444.58
Gas Chromatography	Bacteriohopanepentol ether_TMS_38	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O[Si](C)(C)C)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	3173.49
Gas Chromatography	Bacteriohopanepentol ether_TMS_39	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1046.86
Gas Chromatography	Bacteriohopanepentol ether_TMS_40	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	973.556
Gas Chromatography	Bacteriohopanepentol ether_TMS_41	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O[Si](C)(C)C)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2444.48
Gas Chromatography	Bacteriohopanepentol ether_TMS_42	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2641.09
Gas Chromatography	Bacteriohopanepentol ether_TMS_43	CC(CC(O)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1285.04
Gas Chromatography	Bacteriohopanepentol ether_TMS_44	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	1680.18
Gas Chromatography	Bacteriohopanepentol ether_TMS_45	CC(CC(O)C(O)C(O)C(O)COC1C(N[Si](C)(C)C)C(O)C(O)C1(O)CO[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	2439.45
Gas Chromatography	Bacteriohopanepentol ether_TMS_46	CC(CC(O)C(O)C(O)C(O)COC1C(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	standard polar	2025-10-23	145.496

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584181

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Bacteriohopanepentol ether (MMDBc0004625)

MOL for #<Metabolite:0x00007f9abdc67910>

3D MOL for #<Metabolite:0x00007f9abdc67910>

3D SDF for #<Metabolite:0x00007f9abdc67910>

3D-SDF for #<Metabolite:0x00007f9abdc67910>

PDB for #<Metabolite:0x00007f9abdc67910>

3D PDB for #<Metabolite:0x00007f9abdc67910>

SMILES for #<Metabolite:0x00007f9abdc67910>

INCHI for #<Metabolite:0x00007f9abdc67910>

Structure for #<Metabolite:0x00007f9abdc67910>

3D Structure for #<Metabolite:0x00007f9abdc67910>