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Showing metabocard for (S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid (HMDB0250001)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:58:16 UTC
Update Date2021-09-26 23:01:11 UTC
HMDB IDHMDB0250001
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid
Description(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid 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. Based on a literature review very few articles have been published on (S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-2-[(s)-2-((s)-2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

  Mrv1652309112108582D          

 31 31  0  0  0  0            999 V2000
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

HMDB0250001
     RDKit          3D
(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylam...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -3.5818    0.8623   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    0.3380   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.0438   -0.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.4454   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.8162   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.1841   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.2357   -2.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.0358   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.5576   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -0.9285   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -1.2146   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -1.7636   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.2077    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -2.7325    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -2.8054    2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972   -2.3591    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -1.8362    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.3162   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.8418   -4.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    3.1372   -3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.3455    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.9285    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.3042    1.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.3363    2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760    0.3911    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.5160    4.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901    0.1570    5.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877    1.0575    4.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -1.7311    3.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -2.6458    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -2.1197    4.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.0647   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    1.3747   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    1.6338   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.7566   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.0654   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.5904   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.2384   -3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -1.8441   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.2176   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.1430   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -3.0724    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -3.2104    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -2.4212    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -1.4895    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.9788   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.8618   -4.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.5428   -4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.7960   -4.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    4.1233   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    2.6109   -3.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    3.3505   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -0.7867    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    0.2196    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.3728    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.1462    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913    1.9002    4.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -3.0625    4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 17 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 31 58  1  0
M  END
Download

3D SDF for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

  Mrv1652309112108582D          

 31 31  0  0  0  0            999 V2000
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250001

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)

> <INCHI_KEY>
ZEQLKYSQIAZNOS-UHFFFAOYSA-N

> <FORMULA>
C20H27N3O8

> <MOLECULAR_WEIGHT>
437.449

> <EXACT_MASS>
437.179814841

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.341471405404846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]butanedioic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.7565448583333334

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.210173669473715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4034082008996998

> <JCHEM_POLAR_SURFACE_AREA>
171.13

> <JCHEM_REFRACTIVITY>
105.80310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

HMDB0250001
     RDKit          3D
(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylam...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -3.5818    0.8623   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    0.3380   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.0438   -0.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.4454   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.8162   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.1841   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.2357   -2.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.0358   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.5576   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -0.9285   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -1.2146   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -1.7636   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.2077    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -2.7325    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -2.8054    2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972   -2.3591    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -1.8362    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.3162   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.8418   -4.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    3.1372   -3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.3455    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.9285    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.3042    1.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.3363    2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760    0.3911    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.5160    4.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901    0.1570    5.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877    1.0575    4.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -1.7311    3.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -2.6458    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -2.1197    4.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.0647   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    1.3747   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    1.6338   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.7566   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.0654   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.5904   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.2384   -3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -1.8441   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.2176   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.1430   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -3.0724    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -3.2104    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -2.4212    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -1.4895    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.9788   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.8618   -4.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.5428   -4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.7960   -4.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    4.1233   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    2.6109   -3.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    3.3505   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -0.7867    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    0.2196    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.3728    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.1462    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913    1.9002    4.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -3.0625    4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 17 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 31 58  1  0
M  END
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PDB for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      17.338 -16.170   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      21.339 -16.940   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
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3D PDB for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

COMPND    HMDB0250001
HETATM    1  C1  UNL     1      -3.582   0.862  -1.498  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.416   0.338  -0.661  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.196   1.044  -0.972  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.025   0.445  -1.504  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.114  -0.816  -1.703  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.209   1.184  -1.814  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.183   0.236  -2.320  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.405  -0.036  -1.627  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.656   0.558  -0.547  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.342  -0.928  -2.084  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.553  -1.215  -1.415  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.383  -1.764  -0.073  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.155  -2.208   0.360  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.982  -2.732   1.647  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.069  -2.805   2.499  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.297  -2.359   2.059  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.467  -1.836   0.775  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.977   2.316  -2.787  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.432   1.842  -4.104  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.196   3.137  -3.035  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.734   0.345   0.775  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.978   0.929   1.577  1.00  0.00           O  
HETATM   23  N3  UNL     1      -3.886  -0.304   1.237  1.00  0.00           N  
HETATM   24  C17 UNL     1      -4.264  -0.336   2.678  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.576   0.391   2.749  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.119   0.516   4.099  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.490   0.157   5.102  1.00  0.00           O  
HETATM   28  O6  UNL     1      -7.388   1.058   4.266  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.452  -1.731   3.088  1.00  0.00           C  
HETATM   30  O7  UNL     1      -4.309  -2.646   2.215  1.00  0.00           O  
HETATM   31  O8  UNL     1      -4.768  -2.120   4.345  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.123   0.065  -2.025  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.269   1.375  -0.776  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.183   1.634  -2.220  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.332  -0.757  -0.935  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.179   2.065  -0.790  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.617   1.590  -0.867  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.965  -0.238  -3.200  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.230  -1.844  -1.994  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.075  -0.218  -1.310  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.329  -2.143  -0.324  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.004  -3.072   1.956  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.933  -3.210   3.491  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.146  -2.421   2.736  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.435  -1.489   0.442  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.206   2.979  -2.325  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.208   1.862  -4.911  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.369   2.543  -4.474  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.068   0.796  -4.063  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.973   4.123  -3.488  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.881   2.611  -3.736  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.788   3.351  -2.125  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.511  -0.787   0.567  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.515   0.220   3.259  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.468   1.373   2.229  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.361  -0.146   2.141  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.591   1.900   4.764  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.962  -3.063   4.651  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   21   35
CONECT    3    4   36
CONECT    4    5    5    6
CONECT    6    7   18   37
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   39   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47   48   49
CONECT   20   50   51   52
CONECT   21   22   22   23
CONECT   23   24   53
CONECT   24   25   29   54
CONECT   25   26   55   56
CONECT   26   27   27   28
CONECT   28   57
CONECT   29   30   30   31
CONECT   31   58
END
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SMILES for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

CC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC(O)=O)C(O)=O
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INCHI for HMDB0250001 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinateGenerator
2-({2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxypropylidene}amino)butanedioateHMDB
Chemical FormulaC20H27N3O8
Average Molecular Weight437.449
Monoisotopic Molecular Weight437.179814841
IUPAC Name2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]butanedioic acid
Traditional Name2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)
InChI KeyZEQLKYSQIAZNOS-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Benzyloxycarbonyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carbamic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13897414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22105228
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]