MiMeDB: Showing metabocard for COB1 (MMDBc0009017)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:40:39 UTC

Update Date

2022-08-31 06:29:28 UTC

Metabolite ID

MMDBc0009017

Metabolite Identification

Common Name

COB1

Description

COB1 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. COB1 is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103402D          

 59 58  0  0  1  0            999 V2000
    2.0625    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3493    5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914   -2.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    6.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  6  0  0  0
 22 12  1  1  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 22  1  0  0  0  0
 26 36  1  6  0  0  0
 37 15  1  4  0  0  0
 37 30  2  0  0  0  0
 38 22  1  0  0  0  0
 38 25  2  0  0  0  0
 39 21  1  0  0  0  0
 39 32  2  0  0  0  0
 23 40  1  6  0  0  0
 40 34  2  0  0  0  0
 24 41  1  1  0  0  0
 41 33  2  0  0  0  0
 27 42  1  1  0  0  0
 42 29  2  0  0  0  0
 28 43  1  6  0  0  0
 43 31  2  0  0  0  0
 25 44  1  4  0  0  0
 29 45  1  4  0  0  0
 46 30  1  0  0  0  0
 31 47  1  4  0  0  0
 32 48  1  4  0  0  0
 33 49  1  4  0  0  0
 34 50  1  4  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 21 53  1  1  0  0  0
 22 54  1  6  0  0  0
 23 55  1  6  0  0  0
 24 56  1  1  0  0  0
 26 57  1  6  0  0  0
 27 58  1  1  0  0  0
 28 59  1  6  0  0  0
M  END


  Mrv1652305152103402D          

 59 58  0  0  1  0            999 V2000
    2.0625    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3493    5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914   -2.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    6.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  6  0  0  0
 22 12  1  1  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 22  1  0  0  0  0
 26 36  1  6  0  0  0
 37 15  1  4  0  0  0
 37 30  2  0  0  0  0
 38 22  1  0  0  0  0
 38 25  2  0  0  0  0
 39 21  1  0  0  0  0
 39 32  2  0  0  0  0
 23 40  1  6  0  0  0
 40 34  2  0  0  0  0
 24 41  1  1  0  0  0
 41 33  2  0  0  0  0
 27 42  1  1  0  0  0
 42 29  2  0  0  0  0
 28 43  1  6  0  0  0
 43 31  2  0  0  0  0
 25 44  1  4  0  0  0
 29 45  1  4  0  0  0
 46 30  1  0  0  0  0
 31 47  1  4  0  0  0
 32 48  1  4  0  0  0
 33 49  1  4  0  0  0
 34 50  1  4  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 21 53  1  1  0  0  0
 22 54  1  6  0  0  0
 23 55  1  6  0  0  0
 24 56  1  1  0  0  0
 26 57  1  6  0  0  0
 27 58  1  1  0  0  0
 28 59  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009017

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(N=C(O)CN=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64N8O9/c1-16(2)13-23(30(46)37-15-25(44)38-22(12)35(51)52)40-34(50)28(20(9)10)43-31(47)24(14-17(3)4)41-33(49)27(19(7)8)42-29(45)21(11)39-32(48)26(36)18(5)6/h16-24,26-28H,13-15,36H2,1-12H3,(H,37,46)(H,38,44)(H,39,48)(H,40,50)(H,41,49)(H,42,45)(H,43,47)(H,51,52)/t21-,22-,23-,24-,26-,27-,28-/m0/s1

> <INCHI_KEY>
CJVFIJXEPCVCTK-LWMBYGOMSA-N

> <FORMULA>
C35H64N8O9

> <MOLECULAR_WEIGHT>
740.944

> <EXACT_MASS>
740.479625673

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.01837898200297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]propanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
6.004826327333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4374224275589604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0047809719084158

> <JCHEM_POLAR_SURFACE_AREA>
291.44999999999993

> <JCHEM_REFRACTIVITY>
195.07110000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]propanoic 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       3.850   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.517   9.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.518  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.485  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -4.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.516  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.518  11.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   6.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.518   6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   8.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.518  -0.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.151  -0.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.516  -5.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.852  10.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.517   5.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.851  -0.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.518   8.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.151  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.517  -4.826   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.850  -4.826   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.851   6.724   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.183  -3.286   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.517  -3.286   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.184   3.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.186  11.344   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.485  -3.286   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       9.185   5.954   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      11.852   9.034   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       1.183  -4.826   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       6.517   4.414   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       7.851  -2.516   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       5.184  -5.596   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       6.517   1.334   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0       9.185   9.034   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.850  -3.286   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.851   8.264   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.184  -0.976   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.516  -2.516   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.184  -2.516   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.850   4.414   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.519  10.574   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.186  12.884   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0       3.850  -6.366   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.852  12.114   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.517   7.494   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.851   0.564   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.183  -1.746   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.851  -4.056   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.850   2.874   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   18                                                            
CONECT    7   19                                                            
CONECT    8   19                                                            
CONECT    9   20                                                            
CONECT   10   20                                                            
CONECT   11   21                                                            
CONECT   12   22                                                            
CONECT   13   16   23                                                       
CONECT   14   17   24                                                       
CONECT   15   25   37                                                       
CONECT   16    1    2   13                                                  
CONECT   17    3    4   14                                                  
CONECT   18    5    6   26                                                  
CONECT   19    7    8   27                                                  
CONECT   20    9   10   28                                                  
CONECT   21   11   29   39   53                                             
CONECT   22   12   35   38   54                                             
CONECT   23   13   30   40   55                                             
CONECT   24   14   31   41   56                                             
CONECT   25   15   38   44                                                  
CONECT   26   18   32   36   57                                             
CONECT   27   19   33   42   58                                             
CONECT   28   20   34   43   59                                             
CONECT   29   21   42   45                                                  
CONECT   30   23   37   46                                                  
CONECT   31   24   43   47                                                  
CONECT   32   26   39   48                                                  
CONECT   33   27   41   49                                                  
CONECT   34   28   40   50                                                  
CONECT   35   22   51   52                                                  
CONECT   36   26                                                            
CONECT   37   15   30                                                       
CONECT   38   22   25                                                       
CONECT   39   21   32                                                       
CONECT   40   23   34                                                       
CONECT   41   24   33                                                       
CONECT   42   27   29                                                       
CONECT   43   28   31                                                       
CONECT   44   25                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   35                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₆₄N₈O₉

Average Mass

740.944

Monoisotopic Mass

740.479625673

IUPAC Name

(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(N=C(O)CN=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C35H64N8O9/c1-16(2)13-23(30(46)37-15-25(44)38-22(12)35(51)52)40-34(50)28(20(9)10)43-31(47)24(14-17(3)4)41-33(49)27(19(7)8)42-29(45)21(11)39-32(48)26(36)18(5)6/h16-24,26-28H,13-15,36H2,1-12H3,(H,37,46)(H,38,44)(H,39,48)(H,40,50)(H,41,49)(H,42,45)(H,43,47)(H,51,52)/t21-,22-,23-,24-,26-,27-,28-/m0/s1

InChI Key

CJVFIJXEPCVCTK-LWMBYGOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	1.29	ALOGPS
logP	6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	291.45 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	195.07 m³·mol⁻¹	ChemAxon
Polarizability	81.02 Å³	ChemAxon
Number of Rings	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_30) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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
Bacteria	Firmicutes	1	Human ; 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

26378557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53317256

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 COB1 (MMDBc0009017)

MOL for #<Metabolite:0x00007fdb583ef3b0>

3D MOL for #<Metabolite:0x00007fdb583ef3b0>

3D SDF for #<Metabolite:0x00007fdb583ef3b0>

3D-SDF for #<Metabolite:0x00007fdb583ef3b0>

PDB for #<Metabolite:0x00007fdb583ef3b0>

3D PDB for #<Metabolite:0x00007fdb583ef3b0>

SMILES for #<Metabolite:0x00007fdb583ef3b0>

INCHI for #<Metabolite:0x00007fdb583ef3b0>

Structure for #<Metabolite:0x00007fdb583ef3b0>

3D Structure for #<Metabolite:0x00007fdb583ef3b0>