MiMeDB: Showing metabocard for Neoatroviridin A (MMDBc0017248)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:41:04 UTC

Update Date

2022-08-31 06:42:00 UTC

Metabolite ID

MMDBc0017248

Metabolite Identification

Common Name

Neoatroviridin A

Description

Neoatroviridin A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Neoatroviridin A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109412D          

122122  0  0  0  0            999 V2000
   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
    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
   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
    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
    8.6647   15.8512    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
    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
   17.1279   10.4887    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
    7.8397   18.3262    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
    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
    7.8397   19.1512    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
    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
    8.5542   17.9137    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
    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
    8.5542   17.0887    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
   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
    7.8397   15.0262    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
   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
    7.8397   15.8512    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
   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
    7.8397   16.6762    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
   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
    9.2687   16.6762    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
   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
    8.5542   14.6137    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
   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
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 28  1  0  0  0  0
 42  2  1  0  0  0  0
 42  3  1  0  0  0  0
 42 35  1  0  0  0  0
 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 36  1  0  0  0  0
 44  6  1  0  0  0  0
 44  7  1  0  0  0  0
 44 37  1  0  0  0  0
 45  8  1  0  0  0  0
 45  9  1  0  0  0  0
 45 38  1  0  0  0  0
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 48 35  1  0  0  0  0
 48 41  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
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 55 32  1  0  0  0  0
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122 73  2  0  0  0  0
M  END


  Mrv1652305152109412D          

122122  0  0  0  0            999 V2000
   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
    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
   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
    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
    8.6647   15.8512    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
    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
   17.1279   10.4887    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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   20.5704   13.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0017248

> <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)(C)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/C81H142N20O21/c1-27-81(26,72(121)100-80(24,25)73(122)101-34-28-29-54(101)65(114)89-52(37-44(6)7)63(112)98-79(22,23)71(120)99-78(20,21)70(119)90-49(30-32-55(82)104)60(109)87-48(41-102)35-42(2)3)94-58(107)40-85-67(116)75(14,15)96-64(113)53(38-45(8)9)92-69(118)77(18,19)95-61(110)50(31-33-56(83)105)91-68(117)76(16,17)97-62(111)51(36-43(4)5)88-59(108)46(10)86-57(106)39-84-66(115)74(12,13)93-47(11)103/h42-46,48-54,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,114)(H,90,119)(H,91,117)(H,92,118)(H,93,103)(H,94,107)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H,99,120)(H,100,121)

> <INCHI_KEY>
JMKOYBUMBDANCQ-UHFFFAOYSA-N

> <FORMULA>
C81H142N20O21

> <MOLECULAR_WEIGHT>
1732.146

> <EXACT_MASS>
1731.065841672

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
264

> <JCHEM_AVERAGE_POLARIZABILITY>
184.7045070215277

> <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-methylpropylidene]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>
2.27

> <JCHEM_LOGP>
11.187556772666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.215688521581789

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8360752721703726

> <JCHEM_POLAR_SURFACE_AREA>
682.7300000000005

> <JCHEM_REFRACTIVITY>
475.72289999999975

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-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-methylpropylidene]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      30.638  17.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.210  43.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.673  42.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.301  36.519   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.968  36.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.579  31.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.025  29.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.302  15.729   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.968  18.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.303  33.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.635  44.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.073  42.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.533  39.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.866  21.683   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.406  19.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.174  29.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.094  29.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.738  23.993   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.198  21.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.715  32.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.355  35.386   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.203  30.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.844  33.281   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.385  23.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.052  22.246   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      29.868  19.015   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.398  23.580   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.398  25.120   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.516  34.840   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.967  24.969   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.010  35.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.633  25.739   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.934  23.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.656  41.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.634  34.209   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      18.635  18.039   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.303  38.059   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.637  21.119   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.119  40.378   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.180  42.667   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.634  35.749   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      17.302  17.269   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.969  34.209   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.969  43.449   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.625  40.058   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.546  35.985   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.301  25.739   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.968  33.439   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      18.635  19.579   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.934  25.596   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.979  34.016   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.299  24.969   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.303  36.519   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.971  20.349   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.635  33.439   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.071  37.449   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.634  24.969   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.968  31.899   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      36.458  27.060   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.636  40.369   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.970  21.119   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.634  28.049   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      31.408  21.683   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      34.488  24.350   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      21.303  41.139   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.636  20.349   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.634  29.589   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      30.638  20.349   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      23.455  32.551   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0       9.299  23.429   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      22.636  38.829   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      25.304  20.349   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      19.969  35.749   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      27.101  38.594   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      17.302  34.209   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      37.488  28.205   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      28.053  35.664   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      13.301  27.279   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      17.302  20.349   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      19.969  41.909   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      29.305  21.119   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      14.634  23.429   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      21.303  19.579   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      14.634  31.129   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      31.541  33.559   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      32.948  21.683   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      36.028  24.350   0.000  0.00  0.00           N+0
HETATM  102  O   UNK     0      24.643  41.843   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      21.303  44.219   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      21.473  34.336   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       7.966  25.739   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      22.636  35.749   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      27.971  18.809   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      18.635  31.899   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      24.564  37.769   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      15.968  25.739   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      17.302  31.129   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      34.951  27.381   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      23.970  41.139   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      23.970  22.659   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      15.968  27.279   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      30.638  23.016   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      33.718  25.684   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   42                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   47                                                            
CONECT   12   74                                                            
CONECT   13   74                                                            
CONECT   14   75                                                            
CONECT   15   75                                                            
CONECT   16   76                                                            
CONECT   17   76                                                            
CONECT   18   77                                                            
CONECT   19   77                                                            
CONECT   20   78                                                            
CONECT   21   78                                                            
CONECT   22   79                                                            
CONECT   23   79                                                            
CONECT   24   80                                                            
CONECT   25   80                                                            
CONECT   26   81                                                            
CONECT   27    1   81                                                       
CONECT   28   29   34                                                       
CONECT   29   28   54                                                       
CONECT   30   32   49                                                       
CONECT   31   33   50                                                       
CONECT   32   30   55                                                       
CONECT   33   31   56                                                       
CONECT   34   28  101                                                       
CONECT   35   42   48                                                       
CONECT   36   43   51                                                       
CONECT   37   44   52                                                       
CONECT   38   45   53                                                       
CONECT   39   57   84                                                       
CONECT   40   58   85                                                       
CONECT   41   48  102                                                       
CONECT   42    2    3   35                                                  
CONECT   43    4    5   36                                                  
CONECT   44    6    7   37                                                  
CONECT   45    8    9   38                                                  
CONECT   46   10   59   86                                                  
CONECT   47   11   93  103                                                  
CONECT   48   35   41   87                                                  
CONECT   49   30   60   90                                                  
CONECT   50   31   61   91                                                  
CONECT   51   36   62   88                                                  
CONECT   52   37   63   89                                                  
CONECT   53   38   64   92                                                  
CONECT   54   29   65  101                                                  
CONECT   55   32   82  104                                                  
CONECT   56   33   83  105                                                  
CONECT   57   39   86  106                                                  
CONECT   58   40   94  107                                                  
CONECT   59   46   88  108                                                  
CONECT   60   49   87  109                                                  
CONECT   61   50   95  110                                                  
CONECT   62   51   97  111                                                  
CONECT   63   52   98  112                                                  
CONECT   64   53   96  113                                                  
CONECT   65   54   89  114                                                  
CONECT   66   74   84  115                                                  
CONECT   67   75   85  116                                                  
CONECT   68   76   91  117                                                  
CONECT   69   77   92  118                                                  
CONECT   70   78   90  119                                                  
CONECT   71   79   99  120                                                  
CONECT   72   81  100  121                                                  
CONECT   73   80  101  122                                                  
CONECT   74   12   13   66   93                                             
CONECT   75   14   15   67   96                                             
CONECT   76   16   17   68   97                                             
CONECT   77   18   19   69   95                                             
CONECT   78   20   21   70   99                                             
CONECT   79   22   23   71   98                                             
CONECT   80   24   25   73  100                                             
CONECT   81   26   27   72   94                                             
CONECT   82   55                                                            
CONECT   83   56                                                            
CONECT   84   39   66                                                       
CONECT   85   40   67                                                       
CONECT   86   46   57                                                       
CONECT   87   48   60                                                       
CONECT   88   51   59                                                       
CONECT   89   52   65                                                       
CONECT   90   49   70                                                       
CONECT   91   50   68                                                       
CONECT   92   53   69                                                       
CONECT   93   47   74                                                       
CONECT   94   58   81                                                       
CONECT   95   61   77                                                       
CONECT   96   64   75                                                       
CONECT   97   62   76                                                       
CONECT   98   63   79                                                       
CONECT   99   71   78                                                       
CONECT  100   72   80                                                       
CONECT  101   34   54   73                                                  
CONECT  102   41                                                            
CONECT  103   47                                                            
CONECT  104   55                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  244    0
END

Synonyms

Not Available

Molecular Formula

C₈₁H₁₄₂N₂₀O₂₁

Average Mass

1732.146

Monoisotopic Mass

1731.065841672

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-methylpropylidene]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)(C)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/C81H142N20O21/c1-27-81(26,72(121)100-80(24,25)73(122)101-34-28-29-54(101)65(114)89-52(37-44(6)7)63(112)98-79(22,23)71(120)99-78(20,21)70(119)90-49(30-32-55(82)104)60(109)87-48(41-102)35-42(2)3)94-58(107)40-85-67(116)75(14,15)96-64(113)53(38-45(8)9)92-69(118)77(18,19)95-61(110)50(31-33-56(83)105)91-68(117)76(16,17)97-62(111)51(36-43(4)5)88-59(108)46(10)86-57(106)39-84-66(115)74(12,13)93-47(11)103/h42-46,48-54,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,114)(H,90,119)(H,91,117)(H,92,118)(H,93,103)(H,94,107)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H,99,120)(H,100,121)

InChI Key

JMKOYBUMBDANCQ-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	2.27	ALOGPS
logP	11.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	40	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	682.73 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	475.72 m³·mol⁻¹	ChemAxon
Polarizability	184.7 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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Metabolic Reactions

Not Available

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

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

78444694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85085244

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 A (MMDBc0017248)

MOL for #<Metabolite:0x00007fdb56072838>

3D MOL for #<Metabolite:0x00007fdb56072838>

3D SDF for #<Metabolite:0x00007fdb56072838>

3D-SDF for #<Metabolite:0x00007fdb56072838>

PDB for #<Metabolite:0x00007fdb56072838>

3D PDB for #<Metabolite:0x00007fdb56072838>

SMILES for #<Metabolite:0x00007fdb56072838>

INCHI for #<Metabolite:0x00007fdb56072838>

Structure for #<Metabolite:0x00007fdb56072838>

3D Structure for #<Metabolite:0x00007fdb56072838>