Showing metabocard for Choloyl-CoA (MMDBc0047927)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-23 23:16:06 UTC
Update Date2024-04-30 20:32:45 UTC
Metabolite IDMMDBc0047927
Metabolite Identification
Common NameCholoyl-CoA
DescriptionCholoyl-CoA is an intermediate metabolite in the Bile acid biosynthesis (KEGG). The conjugation of bile acids to glycine and taurine for excretion into bile occurs via a reaction catalyzed by the enzyme Bile acid-CoA:amino acid N-acyltransferase (BACAT) catalyzes.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ad7449d90>


  Mrv0541 02231219062D          

 78 84  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f9ad7449d90>

HMDB0001374
     RDKit          3D
Choloyl-CoA
150156  0  0  0  0  0  0  0  0999 V2000
   -5.5141   -1.5384   -2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.0886   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    0.7830   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    2.2567   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    2.8416   -3.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    2.6868   -4.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    3.7193   -3.7695 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    3.7450   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.4454   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    2.5601   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.3977   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0830   -0.0101    0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8518    1.0717   -0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.7756   -2.9156   -2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.1230   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309   -2.2526   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7883   -0.3362    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3179   -0.3949    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f9ad7449d90>


  Mrv0541 02231219062D          

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 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  1  0  0  0  0
 56 55  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
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 73 75  2  0  0  0  0
 73 76  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
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 21 24  1  0  0  0  0
 59 61  1  0  0  0  0
 70 72  1  0  0  0  0
 74 75  1  0  0  0  0
  2 77  1  1  0  0  0
  3 78  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047927

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCC(C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)CC2C[C@H](O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?,27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1

> <INCHI_KEY>
ZKWNOTQHFKYUNU-TVKZAFKCSA-N

> <FORMULA>
C45H74N7O20P3S

> <MOLECULAR_WEIGHT>
1158.09

> <EXACT_MASS>
1157.392218069

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
114.42547310954163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-4.269370698966352

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
424.31999999999994

> <JCHEM_REFRACTIVITY>
270.35360000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9ad7449d90>

HMDB0001374
     RDKit          3D
Choloyl-CoA
150156  0  0  0  0  0  0  0  0999 V2000
   -5.5141   -1.5384   -2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.0886   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    0.7830   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    2.2567   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    2.8416   -3.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    2.6868   -4.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    3.7193   -3.7695 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    3.7450   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.4454   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    2.5601   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.3977   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.3098   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.4908    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.1741    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -0.0101    0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.1503    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.9897    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.3288   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -2.6525   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.4085   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -0.6132   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.0464   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.7652    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.6007    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -1.0244    2.9075 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0045   -2.5568    2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -0.5802    4.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -0.4084    2.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791   -1.6460    3.0383 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.5288   -2.0547    4.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -3.0506    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611   -1.2293    2.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182   -0.0541    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671    0.2157    1.7798 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3947   -0.7838    1.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162   -0.1699    0.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1489   -0.9850   -0.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7705   -1.2112   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6502   -2.0495   -2.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6090   -2.3574   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7568   -3.1500   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1070   -3.8426   -2.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5428   -3.2649   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2157   -2.6156    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1252   -1.8605    0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2830   -1.6878   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8518    1.0717   -0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8106    2.0262   -0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431    1.4930    1.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6859    2.3677    1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    3.8450    2.0119 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.8513    3.6689    3.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031    4.3532    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021    5.0022    2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -0.1447   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904    1.0553   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365    1.1608    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2636   -0.2708    0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3547   -0.7600    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6038   -1.2704    0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3804   -2.0363   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276   -1.7100   -1.4286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7756   -2.9156   -2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.1230   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309   -2.2526   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7883   -0.3362    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9017    0.4876   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0721   -1.1907    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3179   -0.3949    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3648    0.8289    1.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.5651    0.8755    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2530    0.7200    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8848    0.5552    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0095   -0.0194    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5840    0.1680    2.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7623   -0.1149    3.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -1.4110   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -2.0010   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -2.0871   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    0.0704   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661    0.5124   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    0.4649   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    2.5116   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540    2.7584   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    4.0467   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    4.5324   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037    1.6414   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.1413   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    3.4388    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.3447    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.6228    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    0.2289    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.6349    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.7070   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -1.2344   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -3.2798   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -0.5490   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    0.1712   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -1.5957   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    1.5900   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.4244   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    1.3152    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -0.1057    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953   -1.8041    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.3886    4.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -3.0606    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945    0.7697    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653   -0.0120    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710    0.2562    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2272    0.2190    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9040   -0.8284   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303   -4.4969   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0288   -3.6994   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8580   -2.7164    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2104    0.7967   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992    2.2448   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9982    1.9376    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7721    5.0630    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    5.2090    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7143   -0.5134   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2798    0.7498   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0697    1.9704   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801    1.7843    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    1.7238    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3130   -0.3824    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9032   -1.6830    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9912   -2.0452    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3720   -3.1576   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   -1.9390   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5183   -1.1254   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2153   -3.6958   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7937   -2.7335    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9984   -3.0915   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641   -1.9299    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2739    1.4215   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9130    0.8515   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5324    0.0266   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0054   -1.9287   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1060   -1.7442    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6279   -0.1835   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1505   -1.0724    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3543    1.7829    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7127    1.7980    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2289    1.6126    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4795   -0.1373    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4672    1.5769    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2551   -1.0477    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1343    0.5867    3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4474    1.2282    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2638   -0.6762    4.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 60 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 49 34  1  0
 64 55  1  0
 73 66  1  0
 46 37  1  0
 64 58  1  0
 46 40  1  0
 75 59  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  3 81  1  0
  3 82  1  0
  4 83  1  0
  4 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
  9 88  1  0
 10 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 18 95  1  0
 19 96  1  0
 21 97  1  0
 21 98  1  0
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 22100  1  0
 22101  1  0
 22102  1  0
 23103  1  0
 23104  1  0
 27105  1  0
 31106  1  0
 33107  1  0
 33108  1  0
 34109  1  1
 36110  1  1
 38111  1  0
 42112  1  0
 42113  1  0
 44114  1  0
 47115  1  6
 48116  1  0
 49117  1  6
 53118  1  0
 54119  1  0
 55120  1  0
 56121  1  0
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 57123  1  0
 57124  1  0
 58125  1  1
 59126  1  0
 60127  1  1
 61128  1  0
 61129  1  0
 62130  1  6
 63131  1  0
 65132  1  0
 65133  1  0
 65134  1  0
 67135  1  0
 67136  1  0
 67137  1  0
 68138  1  0
 68139  1  0
 69140  1  0
 69141  1  0
 70142  1  6
 71143  1  0
 72144  1  0
 72145  1  0
 73146  1  0
 74147  1  0
 74148  1  0
 75149  1  6
 76150  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9ad7449d90>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      12.347  -6.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.110  -5.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.679  -5.451   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.376  -7.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.119  -3.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.521  -5.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.964  -6.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.689  -3.968   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.661  -8.436   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.025  -8.427   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.825  -3.203   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.394  -3.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.119  -2.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.531  -3.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.955  -7.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.259  -5.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.964  -4.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.835  -1.653   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.481  -1.757   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.240  -8.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.553  -6.216   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.502  -0.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.921  -0.708   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.543  -7.699   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.151  -1.634   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.876  -8.474   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.819  -0.860   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       4.478  -1.625   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       5.800   0.595   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.146  -0.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.804  -1.625   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.463  -0.850   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.879  -1.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.211  -0.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.879  -3.174   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.552  -1.625   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -4.894  -0.860   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.235  -1.625   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.567  -0.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.235  -3.174   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.909  -1.625   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.567   0.690   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.250  -0.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.928  -3.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.937  -0.028   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.582  -1.625   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0     -13.188  -1.653   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0     -13.198   1.493   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.217  -3.486   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.747  -1.634   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -13.198   4.771   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0     -10.732   4.799   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -13.188   6.329   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -14.756   4.790   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.616   5.791   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.170   5.338   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.679   3.864   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.914   6.245   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.102   3.864   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.473   2.759   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.629   5.319   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.194   2.617   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0      -9.117   2.768   0.000  0.00  0.00           P+0
HETATM   64  N   UNK     0      -3.996   8.002   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      -8.994   4.242   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.628   2.730   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -9.126   1.209   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.698   8.002   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.987   9.570   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.698   9.570   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      -8.049   7.218   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -5.338  10.354   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      -8.049  10.345   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.390   8.002   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -9.390   9.570   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      -8.058  11.885   0.000  0.00  0.00           N+0
HETATM   77  H   UNK     0      11.119  -6.982   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.679  -6.991   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6   77                                             
CONECT    3    1    7    8   78                                             
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12   13                                             
CONECT    6    2   14                                                       
CONECT    7    3   15   16   17                                             
CONECT    8    3   12                                                       
CONECT    9    4   15                                                       
CONECT   10    4                                                            
CONECT   11    5   18   14                                                  
CONECT   12    5   19    8                                                  
CONECT   13    5                                                            
CONECT   14    6   11                                                       
CONECT   15    7   20    9                                                  
CONECT   16    7   21                                                       
CONECT   17    7                                                            
CONECT   18   11   22   23                                                  
CONECT   19   12                                                            
CONECT   20   15   24                                                       
CONECT   21   16   24                                                       
CONECT   22   18   25                                                       
CONECT   23   18                                                            
CONECT   24   20   26   21                                                  
CONECT   25   22   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38                                                            
CONECT   41   39   43   44   45                                             
CONECT   42   39                                                            
CONECT   43   41   46                                                       
CONECT   44   41                                                            
CONECT   45   41                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47   51                                                       
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   48   52   53   54                                             
CONECT   52   51   55                                                       
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   52   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   59   60                                                  
CONECT   58   56   61                                                       
CONECT   59   57   62   61                                                  
CONECT   60   57   63                                                       
CONECT   61   58   64   59                                                  
CONECT   62   59                                                            
CONECT   63   60   65   66   67                                             
CONECT   64   61   68   69                                                  
CONECT   65   63                                                            
CONECT   66   63                                                            
CONECT   67   63                                                            
CONECT   68   64   70   71                                                  
CONECT   69   64   72                                                       
CONECT   70   68   73   72                                                  
CONECT   71   68   74                                                       
CONECT   72   69   70                                                       
CONECT   73   70   75   76                                                  
CONECT   74   71   75                                                       
CONECT   75   73   74                                                       
CONECT   76   73                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END
Download

3D PDB for #<Metabolite:0x00007f9ad7449d90>

COMPND    HMDB0001374
HETATM    1  C1  UNL     1      -5.514  -1.538  -2.291  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.914  -0.089  -1.810  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.273   0.783  -2.820  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.307   2.257  -2.689  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.609   2.842  -3.884  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.127   2.687  -4.984  1.00  0.00           O  
HETATM    7  S1  UNL     1      -3.113   3.719  -3.769  1.00  0.00           S  
HETATM    8  C6  UNL     1      -2.268   3.745  -2.215  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.653   2.445  -1.794  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.941   2.560  -0.529  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.288   1.398  -0.052  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.313   0.310  -0.665  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.459   1.491   1.234  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.204   0.174   1.452  1.00  0.00           C  
HETATM   15  N2  UNL     1       2.083  -0.010   0.334  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.914  -1.150   0.256  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.847  -1.990   1.206  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.804  -1.329  -0.895  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.328  -2.653  -0.784  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.990  -0.409  -0.812  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.886  -0.613  -2.050  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.644   1.046  -0.720  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.791  -0.765   0.423  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.999  -0.601   1.545  1.00  0.00           O  
HETATM   25  P1  UNL     1       5.923  -1.024   2.908  1.00  0.00           P  
HETATM   26  O6  UNL     1       6.005  -2.557   2.906  1.00  0.00           O  
HETATM   27  O7  UNL     1       5.173  -0.580   4.336  1.00  0.00           O  
HETATM   28  O8  UNL     1       7.488  -0.408   2.773  1.00  0.00           O  
HETATM   29  P2  UNL     1       8.579  -1.646   3.038  1.00  0.00           P  
HETATM   30  O9  UNL     1       8.529  -2.055   4.510  1.00  0.00           O  
HETATM   31  O10 UNL     1       8.156  -3.051   2.164  1.00  0.00           O  
HETATM   32  O11 UNL     1      10.161  -1.229   2.698  1.00  0.00           O  
HETATM   33  C17 UNL     1      10.318  -0.054   2.007  1.00  0.00           C  
HETATM   34  C18 UNL     1      11.767   0.216   1.780  1.00  0.00           C  
HETATM   35  O12 UNL     1      12.395  -0.784   1.037  1.00  0.00           O  
HETATM   36  C19 UNL     1      13.516  -0.170   0.473  1.00  0.00           C  
HETATM   37  N3  UNL     1      14.149  -0.985  -0.505  1.00  0.00           N  
HETATM   38  C20 UNL     1      13.771  -1.211  -1.759  1.00  0.00           C  
HETATM   39  N4  UNL     1      14.650  -2.050  -2.380  1.00  0.00           N  
HETATM   40  C21 UNL     1      15.609  -2.357  -1.485  1.00  0.00           C  
HETATM   41  C22 UNL     1      16.757  -3.150  -1.520  1.00  0.00           C  
HETATM   42  N5  UNL     1      17.107  -3.843  -2.692  1.00  0.00           N  
HETATM   43  N6  UNL     1      17.543  -3.265  -0.434  1.00  0.00           N  
HETATM   44  C23 UNL     1      17.216  -2.616   0.674  1.00  0.00           C  
HETATM   45  N7  UNL     1      16.125  -1.861   0.712  1.00  0.00           N  
HETATM   46  C24 UNL     1      15.283  -1.688  -0.324  1.00  0.00           C  
HETATM   47  C25 UNL     1      12.852   1.072  -0.136  1.00  0.00           C  
HETATM   48  O13 UNL     1      13.811   2.026  -0.439  1.00  0.00           O  
HETATM   49  C26 UNL     1      11.943   1.493   1.004  1.00  0.00           C  
HETATM   50  O14 UNL     1      12.686   2.368   1.814  1.00  0.00           O  
HETATM   51  P3  UNL     1      11.892   3.845   2.012  1.00  0.00           P  
HETATM   52  O15 UNL     1      10.851   3.669   3.098  1.00  0.00           O  
HETATM   53  O16 UNL     1      11.203   4.353   0.562  1.00  0.00           O  
HETATM   54  O17 UNL     1      13.002   5.002   2.552  1.00  0.00           O  
HETATM   55  C27 UNL     1      -7.388  -0.145  -1.782  1.00  0.00           C  
HETATM   56  C28 UNL     1      -8.190   1.055  -1.468  1.00  0.00           C  
HETATM   57  C29 UNL     1      -8.236   1.161   0.055  1.00  0.00           C  
HETATM   58  C30 UNL     1      -8.264  -0.271   0.424  1.00  0.00           C  
HETATM   59  C31 UNL     1      -9.355  -0.760   1.295  1.00  0.00           C  
HETATM   60  C32 UNL     1     -10.604  -1.270   0.658  1.00  0.00           C  
HETATM   61  C33 UNL     1     -10.380  -2.036  -0.584  1.00  0.00           C  
HETATM   62  C34 UNL     1      -9.228  -1.710  -1.429  1.00  0.00           C  
HETATM   63  O18 UNL     1      -8.776  -2.916  -2.051  1.00  0.00           O  
HETATM   64  C35 UNL     1      -8.004  -1.123  -0.793  1.00  0.00           C  
HETATM   65  C36 UNL     1      -7.131  -2.253  -0.320  1.00  0.00           C  
HETATM   66  C37 UNL     1     -11.788  -0.336   0.611  1.00  0.00           C  
HETATM   67  C38 UNL     1     -11.902   0.488  -0.622  1.00  0.00           C  
HETATM   68  C39 UNL     1     -13.072  -1.191   0.647  1.00  0.00           C  
HETATM   69  C40 UNL     1     -14.318  -0.395   0.521  1.00  0.00           C  
HETATM   70  C41 UNL     1     -14.365   0.829   1.382  1.00  0.00           C  
HETATM   71  O19 UNL     1     -15.565   0.875   2.132  1.00  0.00           O  
HETATM   72  C42 UNL     1     -13.253   0.720   2.386  1.00  0.00           C  
HETATM   73  C43 UNL     1     -11.885   0.555   1.812  1.00  0.00           C  
HETATM   74  C44 UNL     1     -11.009  -0.019   2.905  1.00  0.00           C  
HETATM   75  C45 UNL     1      -9.584   0.168   2.439  1.00  0.00           C  
HETATM   76  O20 UNL     1      -8.762  -0.115   3.557  1.00  0.00           O  
HETATM   77  H1  UNL     1      -4.719  -1.411  -3.119  1.00  0.00           H  
HETATM   78  H2  UNL     1      -6.337  -2.001  -2.839  1.00  0.00           H  
HETATM   79  H3  UNL     1      -4.982  -2.087  -1.536  1.00  0.00           H  
HETATM   80  H4  UNL     1      -5.433   0.070  -0.836  1.00  0.00           H  
HETATM   81  H5  UNL     1      -4.166   0.512  -2.884  1.00  0.00           H  
HETATM   82  H6  UNL     1      -5.591   0.465  -3.886  1.00  0.00           H  
HETATM   83  H7  UNL     1      -4.617   2.512  -1.822  1.00  0.00           H  
HETATM   84  H8  UNL     1      -6.254   2.758  -2.560  1.00  0.00           H  
HETATM   85  H9  UNL     1      -2.964   4.047  -1.393  1.00  0.00           H  
HETATM   86  H10 UNL     1      -1.459   4.532  -2.243  1.00  0.00           H  
HETATM   87  H11 UNL     1      -2.404   1.641  -1.766  1.00  0.00           H  
HETATM   88  H12 UNL     1      -0.893   2.141  -2.551  1.00  0.00           H  
HETATM   89  H13 UNL     1      -0.899   3.439   0.016  1.00  0.00           H  
HETATM   90  H14 UNL     1       1.152   2.345   1.176  1.00  0.00           H  
HETATM   91  H15 UNL     1      -0.191   1.623   2.108  1.00  0.00           H  
HETATM   92  H16 UNL     1       1.830   0.229   2.375  1.00  0.00           H  
HETATM   93  H17 UNL     1       0.475  -0.635   1.581  1.00  0.00           H  
HETATM   94  H18 UNL     1       2.094   0.707  -0.440  1.00  0.00           H  
HETATM   95  H19 UNL     1       3.282  -1.234  -1.872  1.00  0.00           H  
HETATM   96  H20 UNL     1       3.567  -3.280  -0.742  1.00  0.00           H  
HETATM   97  H21 UNL     1       5.279  -0.549  -2.970  1.00  0.00           H  
HETATM   98  H22 UNL     1       6.664   0.171  -2.049  1.00  0.00           H  
HETATM   99  H23 UNL     1       6.367  -1.596  -1.910  1.00  0.00           H  
HETATM  100  H24 UNL     1       5.638   1.590  -0.788  1.00  0.00           H  
HETATM  101  H25 UNL     1       4.030   1.424  -1.568  1.00  0.00           H  
HETATM  102  H26 UNL     1       4.250   1.315   0.275  1.00  0.00           H  
HETATM  103  H27 UNL     1       6.686  -0.106   0.523  1.00  0.00           H  
HETATM  104  H28 UNL     1       6.195  -1.804   0.364  1.00  0.00           H  
HETATM  105  H29 UNL     1       5.089   0.389   4.373  1.00  0.00           H  
HETATM  106  H30 UNL     1       8.616  -3.061   1.282  1.00  0.00           H  
HETATM  107  H31 UNL     1       9.895   0.770   2.624  1.00  0.00           H  
HETATM  108  H32 UNL     1       9.765  -0.012   1.044  1.00  0.00           H  
HETATM  109  H33 UNL     1      12.271   0.256   2.782  1.00  0.00           H  
HETATM  110  H34 UNL     1      14.227   0.219   1.241  1.00  0.00           H  
HETATM  111  H35 UNL     1      12.904  -0.828  -2.299  1.00  0.00           H  
HETATM  112  H36 UNL     1      16.430  -4.497  -3.123  1.00  0.00           H  
HETATM  113  H37 UNL     1      18.029  -3.699  -3.120  1.00  0.00           H  
HETATM  114  H38 UNL     1      17.858  -2.716   1.545  1.00  0.00           H  
HETATM  115  H39 UNL     1      12.210   0.797  -0.991  1.00  0.00           H  
HETATM  116  H40 UNL     1      13.699   2.245  -1.407  1.00  0.00           H  
HETATM  117  H41 UNL     1      10.998   1.938   0.668  1.00  0.00           H  
HETATM  118  H42 UNL     1      11.772   5.063   0.184  1.00  0.00           H  
HETATM  119  H43 UNL     1      13.692   5.209   1.868  1.00  0.00           H  
HETATM  120  H44 UNL     1      -7.714  -0.513  -2.798  1.00  0.00           H  
HETATM  121  H45 UNL     1      -9.280   0.750  -1.739  1.00  0.00           H  
HETATM  122  H46 UNL     1      -8.070   1.970  -1.992  1.00  0.00           H  
HETATM  123  H47 UNL     1      -9.080   1.784   0.385  1.00  0.00           H  
HETATM  124  H48 UNL     1      -7.313   1.724   0.329  1.00  0.00           H  
HETATM  125  H49 UNL     1      -7.313  -0.382   1.063  1.00  0.00           H  
HETATM  126  H50 UNL     1      -8.903  -1.683   1.810  1.00  0.00           H  
HETATM  127  H51 UNL     1     -10.991  -2.045   1.416  1.00  0.00           H  
HETATM  128  H52 UNL     1     -10.372  -3.158  -0.383  1.00  0.00           H  
HETATM  129  H53 UNL     1     -11.306  -1.939  -1.214  1.00  0.00           H  
HETATM  130  H54 UNL     1      -9.518  -1.125  -2.329  1.00  0.00           H  
HETATM  131  H55 UNL     1      -9.215  -3.696  -1.636  1.00  0.00           H  
HETATM  132  H56 UNL     1      -7.794  -2.733   0.516  1.00  0.00           H  
HETATM  133  H57 UNL     1      -6.998  -3.092  -0.985  1.00  0.00           H  
HETATM  134  H58 UNL     1      -6.264  -1.930   0.295  1.00  0.00           H  
HETATM  135  H59 UNL     1     -11.274   1.421  -0.503  1.00  0.00           H  
HETATM  136  H60 UNL     1     -12.913   0.852  -0.844  1.00  0.00           H  
HETATM  137  H61 UNL     1     -11.532   0.027  -1.555  1.00  0.00           H  
HETATM  138  H62 UNL     1     -13.005  -1.929  -0.149  1.00  0.00           H  
HETATM  139  H63 UNL     1     -13.106  -1.744   1.624  1.00  0.00           H  
HETATM  140  H64 UNL     1     -14.628  -0.183  -0.539  1.00  0.00           H  
HETATM  141  H65 UNL     1     -15.150  -1.072   0.882  1.00  0.00           H  
HETATM  142  H66 UNL     1     -14.354   1.783   0.811  1.00  0.00           H  
HETATM  143  H67 UNL     1     -15.713   1.798   2.396  1.00  0.00           H  
HETATM  144  H68 UNL     1     -13.229   1.613   3.060  1.00  0.00           H  
HETATM  145  H69 UNL     1     -13.480  -0.137   3.041  1.00  0.00           H  
HETATM  146  H70 UNL     1     -11.467   1.577   1.601  1.00  0.00           H  
HETATM  147  H71 UNL     1     -11.255  -1.048   3.166  1.00  0.00           H  
HETATM  148  H72 UNL     1     -11.134   0.587   3.827  1.00  0.00           H  
HETATM  149  H73 UNL     1      -9.447   1.228   2.253  1.00  0.00           H  
HETATM  150  H74 UNL     1      -9.264  -0.676   4.183  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   55   80
CONECT    3    4   81   82
CONECT    4    5   83   84
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   85   86
CONECT    9   10   87   88
CONECT   10   11   89
CONECT   11   12   12   13
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94
CONECT   16   17   17   18
CONECT   18   19   20   95
CONECT   19   96
CONECT   20   21   22   23
CONECT   21   97   98   99
CONECT   22  100  101  102
CONECT   23   24  103  104
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  105
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  106
CONECT   32   33
CONECT   33   34  107  108
CONECT   34   35   49  109
CONECT   35   36
CONECT   36   37   47  110
CONECT   37   38   46
CONECT   38   39   39  111
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42  112  113
CONECT   43   44   44
CONECT   44   45  114
CONECT   45   46   46
CONECT   47   48   49  115
CONECT   48  116
CONECT   49   50  117
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  118
CONECT   54  119
CONECT   55   56   64  120
CONECT   56   57  121  122
CONECT   57   58  123  124
CONECT   58   59   64  125
CONECT   59   60   75  126
CONECT   60   61   66  127
CONECT   61   62  128  129
CONECT   62   63   64  130
CONECT   63  131
CONECT   64   65
CONECT   65  132  133  134
CONECT   66   67   68   73
CONECT   67  135  136  137
CONECT   68   69  138  139
CONECT   69   70  140  141
CONECT   70   71   72  142
CONECT   71  143
CONECT   72   73  144  145
CONECT   73   74  146
CONECT   74   75  147  148
CONECT   75   76  149
CONECT   76  150
END
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SMILES for #<Metabolite:0x00007f9ad7449d90>

[H][C@@]12CCC(C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)CC2C[C@H](O)CCC12C
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INCHI for #<Metabolite:0x00007f9ad7449d90>

InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?,27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1
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Synonyms
ValueSource
7-alpha-12-alpha-Dihydroxy-3-oxo-5-beta-cholyl-CoAHMDB
Choloyl-coenzyme AHMDB
Cholyl-CoAHMDB
Cholyl-coenzyme AHMDB
Molecular FormulaC45H74N7O20P3S
Average Mass1158.09
Monoisotopic Mass1157.392218069
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)CC2C[C@H](O)CCC12C
InChI Identifier
InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?,27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1
InChI KeyZKWNOTQHFKYUNU-TVKZAFKCSA-N