MiMeDB: Showing metabocard for Neoatroviridin B (MMDBc0006485)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:40:24 UTC

Update Date

2022-08-31 06:25:30 UTC

Metabolite ID

MMDBc0006485

Metabolite Identification

Common Name

Neoatroviridin B

Description

Neoatroviridin B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on Neoatroviridin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101402D          

123123  0  0  0  0            999 V2000
    6.6022   16.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134    9.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1126   23.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7536   23.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   16.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4419   15.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   19.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   19.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687    8.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542    9.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   17.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   23.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246   22.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   21.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7141   11.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391   10.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667   12.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   11.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9187   17.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2617   18.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7876   16.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306   17.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489   12.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7779   11.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   15.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1279   10.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   15.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0009   10.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5704   12.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5704   13.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693   18.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   13.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8623   18.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   13.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7858   12.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8155   22.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3800   16.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   18.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832    9.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   20.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700   11.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   21.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606   22.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1870   16.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   19.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687    9.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   18.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   23.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2635   21.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2213   19.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   13.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8280   15.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   17.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   10.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7858   13.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103   18.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   13.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   19.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9845   10.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   17.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9664   20.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   13.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0210   16.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   10.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   17.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5309   14.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   21.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410   11.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687   11.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2832   18.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1521   17.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   15.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8259   11.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4759   13.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   22.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   10.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   12.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0902   18.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591   17.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0634   12.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   15.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134   10.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652   17.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   12.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   20.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5555   10.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   19.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   20.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687   18.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0829   15.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0283   19.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   14.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687   10.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   22.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6989   11.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   12.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   10.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7661   16.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   16.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8972   17.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6509   11.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3009   13.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016   22.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   23.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033   18.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   13.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   19.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9845   10.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   17.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594   20.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   13.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4690   15.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   11.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687   16.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7239   14.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410   22.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410   12.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   12.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312   17.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001   16.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   14.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134   12.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0634   13.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0  0  0  0
 28  2  1  0  0  0  0
 30 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 29  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43 36  1  0  0  0  0
 44  5  1  0  0  0  0
 44  6  1  0  0  0  0
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 45  7  1  0  0  0  0
 45  8  1  0  0  0  0
 45 38  1  0  0  0  0
 46  9  1  0  0  0  0
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123 74  2  0  0  0  0
M  END


  Mrv1652305152101402D          

123123  0  0  0  0            999 V2000
    6.6022   16.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134    9.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1126   23.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7536   23.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   16.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4419   15.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   19.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   19.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687    8.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542    9.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   17.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   23.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246   22.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   21.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7141   11.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391   10.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667   12.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   11.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9187   17.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2617   18.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7876   16.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306   17.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489   12.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7779   11.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   15.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1279   10.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   15.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0009   10.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0006485

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)(N=C(O)CN=C(O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(CC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C(O)C(C)(C)N=C(C)O)C(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122)

> <INCHI_KEY>
KHLMTTNTKUDZDO-UHFFFAOYSA-N

> <FORMULA>
C82H144N20O21

> <MOLECULAR_WEIGHT>
1746.173

> <EXACT_MASS>
1745.081491737

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
267

> <JCHEM_AVERAGE_POLARIZABILITY>
188.6259372635888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
11.710079167666667

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.2252530538582183

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.839495730856854

> <JCHEM_POLAR_SURFACE_AREA>
682.7300000000005

> <JCHEM_REFRACTIVITY>
480.2468999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid

> <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      12.324  30.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.638  17.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.210  43.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.673  42.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.579  31.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.025  29.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.301  36.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.968  36.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.302  15.729   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.968  18.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.303  33.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.635  44.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.073  42.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.533  39.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.866  21.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.406  19.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.738  23.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.198  21.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.715  32.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.355  35.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.203  30.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.844  33.281   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.385  23.786   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.052  22.246   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.174  29.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.972  19.579   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.094  29.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.868  19.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.398  23.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.398  25.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.516  34.840   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.967  24.969   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.010  35.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.633  25.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.934  23.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.656  41.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.043  30.814   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.634  34.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.635  18.039   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.303  38.059   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.637  21.119   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.119  40.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.180  42.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.549  30.494   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.634  35.749   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.302  17.269   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.969  34.209   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.969  43.449   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.625  40.058   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.546  35.985   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.301  25.739   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.012  29.670   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.968  33.439   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.635  19.579   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.934  25.596   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.979  34.016   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.299  24.969   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.303  36.519   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.971  20.349   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.635  33.439   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.071  37.449   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.634  24.969   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      35.506  29.990   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.969  20.349   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.968  31.899   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.458  27.060   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.636  40.369   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.970  21.119   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.302  21.889   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.529  34.200   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      32.017  32.095   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.634  28.049   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      31.408  21.683   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      34.488  24.350   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      21.303  41.139   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.636  20.349   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.968  22.659   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      30.035  33.880   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      33.524  31.775   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      33.718  23.016   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.634  29.589   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      30.638  20.349   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      23.455  32.551   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       9.299  23.429   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      22.636  38.829   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      25.304  20.349   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      19.969  35.749   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      27.101  38.594   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      17.302  34.209   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      37.488  28.205   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      28.053  35.664   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      13.301  27.279   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      17.302  20.349   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      19.969  41.909   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      29.305  21.119   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      14.634  23.429   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      21.303  19.579   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      35.030  31.454   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      14.634  31.129   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      31.541  33.559   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      32.948  21.683   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      36.028  24.350   0.000  0.00  0.00           N+0
HETATM  103  O   UNK     0      24.643  41.843   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      21.303  44.219   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      21.473  34.336   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       7.966  25.739   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      22.636  35.749   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      27.971  18.809   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      18.635  31.899   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      24.564  37.769   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      15.968  25.739   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      34.475  28.845   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      19.969  21.889   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      17.302  31.129   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      34.951  27.381   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      23.970  41.139   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      23.970  22.659   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      18.635  22.659   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      27.498  33.055   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      30.987  30.950   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      15.968  27.279   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      30.638  23.016   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      33.718  25.684   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   43                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   45                                                            
CONECT    9   46                                                            
CONECT   10   46                                                            
CONECT   11   47                                                            
CONECT   12   48                                                            
CONECT   13   75                                                            
CONECT   14   75                                                            
CONECT   15   76                                                            
CONECT   16   76                                                            
CONECT   17   77                                                            
CONECT   18   77                                                            
CONECT   19   78                                                            
CONECT   20   78                                                            
CONECT   21   79                                                            
CONECT   22   79                                                            
CONECT   23   80                                                            
CONECT   24   80                                                            
CONECT   25   81                                                            
CONECT   26   82                                                            
CONECT   27    1   81                                                       
CONECT   28    2   82                                                       
CONECT   29   30   35                                                       
CONECT   30   29   55                                                       
CONECT   31   33   50                                                       
CONECT   32   34   51                                                       
CONECT   33   31   56                                                       
CONECT   34   32   57                                                       
CONECT   35   29  102                                                       
CONECT   36   43   49                                                       
CONECT   37   44   52                                                       
CONECT   38   45   53                                                       
CONECT   39   46   54                                                       
CONECT   40   58   85                                                       
CONECT   41   59   86                                                       
CONECT   42   49  103                                                       
CONECT   43    3    4   36                                                  
CONECT   44    5    6   37                                                  
CONECT   45    7    8   38                                                  
CONECT   46    9   10   39                                                  
CONECT   47   11   60   87                                                  
CONECT   48   12   94  104                                                  
CONECT   49   36   42   88                                                  
CONECT   50   31   61   91                                                  
CONECT   51   32   62   92                                                  
CONECT   52   37   63   90                                                  
CONECT   53   38   65   89                                                  
CONECT   54   39   64   93                                                  
CONECT   55   30   66  102                                                  
CONECT   56   33   83  105                                                  
CONECT   57   34   84  106                                                  
CONECT   58   40   87  107                                                  
CONECT   59   41   95  108                                                  
CONECT   60   47   89  109                                                  
CONECT   61   50   88  110                                                  
CONECT   62   51   96  111                                                  
CONECT   63   52   98  112                                                  
CONECT   64   54   97  113                                                  
CONECT   65   53   99  114                                                  
CONECT   66   55   90  115                                                  
CONECT   67   75   85  116                                                  
CONECT   68   76   86  117                                                  
CONECT   69   77   93  118                                                  
CONECT   70   78   91  119                                                  
CONECT   71   79  100  120                                                  
CONECT   72   81   92  121                                                  
CONECT   73   82  101  122                                                  
CONECT   74   80  102  123                                                  
CONECT   75   13   14   67   94                                             
CONECT   76   15   16   68   97                                             
CONECT   77   17   18   69   96                                             
CONECT   78   19   20   70  100                                             
CONECT   79   21   22   71   98                                             
CONECT   80   23   24   74  101                                             
CONECT   81   25   27   72   99                                             
CONECT   82   26   28   73   95                                             
CONECT   83   56                                                            
CONECT   84   57                                                            
CONECT   85   40   67                                                       
CONECT   86   41   68                                                       
CONECT   87   47   58                                                       
CONECT   88   49   61                                                       
CONECT   89   53   60                                                       
CONECT   90   52   66                                                       
CONECT   91   50   70                                                       
CONECT   92   51   72                                                       
CONECT   93   54   69                                                       
CONECT   94   48   75                                                       
CONECT   95   59   82                                                       
CONECT   96   62   77                                                       
CONECT   97   64   76                                                       
CONECT   98   63   79                                                       
CONECT   99   65   81                                                       
CONECT  100   71   78                                                       
CONECT  101   73   80                                                       
CONECT  102   35   55   74                                                  
CONECT  103   42                                                            
CONECT  104   48                                                            
CONECT  105   56                                                            
CONECT  106   57                                                            
CONECT  107   58                                                            
CONECT  108   59                                                            
CONECT  109   60                                                            
CONECT  110   61                                                            
CONECT  111   62                                                            
CONECT  112   63                                                            
CONECT  113   64                                                            
CONECT  114   65                                                            
CONECT  115   66                                                            
CONECT  116   67                                                            
CONECT  117   68                                                            
CONECT  118   69                                                            
CONECT  119   70                                                            
CONECT  120   71                                                            
CONECT  121   72                                                            
CONECT  122   73                                                            
CONECT  123   74                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  246    0
END

Synonyms

Not Available

Molecular Formula

C₈₂H₁₄₄N₂₀O₂₁

Average Mass

1746.173

Monoisotopic Mass

1745.081491737

IUPAC Name

2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)(N=C(O)CN=C(O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(CC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C(O)C(C)(C)N=C(C)O)C(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC(C)C

InChI Identifier

InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122)

InChI Key

KHLMTTNTKUDZDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidine
Acetamide
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	2.34	ALOGPS
logP	11.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	40	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	682.73 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	480.25 m³·mol⁻¹	ChemAxon
Polarizability	188.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

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

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank

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
Eukaryota/Fungi	Ascomycota	2	Human feces	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

C00015056

Chemspider ID

78444640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584719

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Neoatroviridin B (MMDBc0006485)

MOL for #<Metabolite:0x00007ff817679ff0>

3D MOL for #<Metabolite:0x00007ff817679ff0>

3D SDF for #<Metabolite:0x00007ff817679ff0>

3D-SDF for #<Metabolite:0x00007ff817679ff0>

PDB for #<Metabolite:0x00007ff817679ff0>

3D PDB for #<Metabolite:0x00007ff817679ff0>

SMILES for #<Metabolite:0x00007ff817679ff0>

INCHI for #<Metabolite:0x00007ff817679ff0>

Structure for #<Metabolite:0x00007ff817679ff0>

3D Structure for #<Metabolite:0x00007ff817679ff0>