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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:55:05 UTC

Update Date

2021-09-26 23:03:36 UTC

HMDB ID

HMDB0251553

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Docarpamine

Description

Docarpamine belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Docarpamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Docarpamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Docarpamine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112110552D          

 32 32  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0251553
     RDKit          3D
Docarpamine
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.2704   -3.3487    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164   -2.3560   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465   -2.3024   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -1.9207   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.6354    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -1.8215   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -1.4272   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -2.4611   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -2.2207   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9218   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.7092    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.7638   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -0.6198   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.4723    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    1.3972    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.5952    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4149    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -0.2246   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -1.5062   -1.7992 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -1.2876   -3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.8897    2.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.1818    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    2.3913    4.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.5680    4.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.0990   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -0.1553   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    0.8466   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    1.7844   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    1.7394    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.8067   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    3.8074   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    4.7207   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -2.8481    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909   -4.0420    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -3.9748    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -2.6671   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541   -1.3512    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.4655   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.0000    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    0.2481    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.5305    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.1030   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.7406   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.4208   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.6283    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.4496    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -0.3737    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -0.0418   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.7862   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149   -1.8904   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -1.6772   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -0.2232   -3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.2343    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    3.0068    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    2.0529    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.9726    4.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    1.0797   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    4.4406   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    3.4408   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    5.7972   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    4.4372   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    4.7347    0.7371 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 26  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END


  Mrv1652309112110552D          

 32 32  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251553

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)C(CCSC)NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)

> <INCHI_KEY>
ZLVMAMIPILWYHQ-UHFFFAOYSA-N

> <FORMULA>
C21H30N2O8S

> <MOLECULAR_WEIGHT>
470.54

> <EXACT_MASS>
470.172287108

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14861574804249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[2-acetamido-4-(methylsulfanyl)butanamido]ethyl}-2-[(ethoxycarbonyl)oxy]phenyl ethyl carbonate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.4881515710000004

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67640670796137

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.325020878493284

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7633815069022196

> <JCHEM_POLAR_SURFACE_AREA>
129.26

> <JCHEM_REFRACTIVITY>
118.12549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[2-acetamido-4-(methylsulfanyl)butanamido]ethyl}-2-[(ethoxycarbonyl)oxy]phenyl ethyl carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251553
     RDKit          3D
Docarpamine
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.2704   -3.3487    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164   -2.3560   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465   -2.3024   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -1.9207   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.6354    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -1.8215   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -1.4272   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -2.4611   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -2.2207   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9218   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.7092    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.7638   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -0.6198   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.4723    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    1.3972    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.5952    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4149    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -0.2246   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -1.5062   -1.7992 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -1.2876   -3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.8897    2.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.1818    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    2.3913    4.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.5680    4.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.0990   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -0.1553   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    0.8466   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    1.7844   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    1.7394    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.8067   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    3.8074   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    4.7207   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -2.8481    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909   -4.0420    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -3.9748    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -2.6671   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541   -1.3512    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.4655   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.0000    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    0.2481    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.5305    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.1030   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.7406   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.4208   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.6283    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.4496    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -0.3737    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -0.0418   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.7862   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149   -1.8904   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -1.6772   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -0.2232   -3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.2343    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    3.0068    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    2.0529    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.9726    4.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    1.0797   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    4.4406   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    3.4408   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    5.7972   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    4.4372   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    4.7347    0.7371 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 26  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END

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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001   5.390   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      10.669   4.620   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    8   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0251553
HETATM    1  C1  UNL     1      -7.270  -3.349   0.954  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.716  -2.356  -0.099  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.747  -2.302  -1.153  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.461  -1.921  -0.799  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.197  -1.635   0.418  1.00  0.00           O  
HETATM    6  O3  UNL     1      -4.399  -1.822  -1.695  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.153  -1.427  -1.199  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.428  -2.461  -0.593  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.200  -2.221  -0.062  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.691  -0.922  -0.142  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.675  -0.709   0.434  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.666  -0.764  -0.704  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.999  -0.620  -0.200  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.453   0.472   0.559  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.656   1.397   0.854  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.866   0.595   1.055  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.774  -0.415   0.443  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.903  -0.225  -1.063  1.00  0.00           C  
HETATM   19  S1  UNL     1       6.947  -1.506  -1.799  1.00  0.00           S  
HETATM   20  C14 UNL     1       7.076  -1.288  -3.596  1.00  0.00           C  
HETATM   21  N2  UNL     1       4.978   0.890   2.390  1.00  0.00           N  
HETATM   22  C15 UNL     1       5.090   1.182   3.715  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.912   2.391   4.151  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.588   0.568   4.710  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.399   0.099  -0.737  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.658  -0.155  -1.281  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.343   0.847  -1.871  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.067   1.784  -1.181  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.117   1.739   0.063  1.00  0.00           O  
HETATM   30  O8  UNL     1      -4.762   2.807  -1.814  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.515   3.807  -1.222  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.784   4.721  -0.291  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.967  -2.848   1.913  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.091  -4.042   1.210  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.420  -3.975   0.589  1.00  0.00           H  
HETATM   36  H4  UNL     1      -8.708  -2.667  -0.456  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.754  -1.351   0.359  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.821  -3.466  -0.527  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.605  -3.000   0.419  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.670   0.248   0.962  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.943  -1.531   1.128  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.473   0.103  -1.370  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.509  -1.741  -1.213  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.671  -1.421  -0.404  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.129   1.628   0.489  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.409  -1.450   0.612  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.792  -0.374   0.904  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.967  -0.042  -1.582  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.457   0.786  -1.180  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.915  -1.890  -3.998  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.159  -1.677  -4.092  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.213  -0.223  -3.868  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.273  -0.234   2.681  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.153   3.007   3.283  1.00  0.00           H  
HETATM   55  H23 UNL     1       6.784   2.053   4.711  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.278   2.973   4.842  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.947   1.080  -0.763  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.917   4.441  -2.072  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.427   3.441  -0.702  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.880   5.797  -0.630  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.711   4.437  -0.228  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.220   4.735   0.737  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   26
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   25
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44
CONECT   14   15   15   16
CONECT   16   17   21   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20
CONECT   20   50   51   52
CONECT   21   22   53
CONECT   22   23   24   24
CONECT   23   54   55   56
CONECT   25   26   26   57
CONECT   26   27
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   58   59
CONECT   32   60   61   62
END

HMDB0251553
     RDKit          3D
Docarpamine
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.2704   -3.3487    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164   -2.3560   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465   -2.3024   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -1.9207   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.6354    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -1.8215   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -1.4272   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -2.4611   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -2.2207   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9218   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.7092    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.7638   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -0.6198   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.4723    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    1.3972    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.5952    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4149    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -0.2246   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -1.5062   -1.7992 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -1.2876   -3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.8897    2.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.1818    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    2.3913    4.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.5680    4.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.0990   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -0.1553   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    0.8466   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    1.7844   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    1.7394    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.8067   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    3.8074   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    4.7207   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -2.8481    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909   -4.0420    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -3.9748    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -2.6671   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541   -1.3512    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.4655   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.0000    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    0.2481    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.5305    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.1030   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.7406   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.4208   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.6283    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.4496    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -0.3737    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -0.0418   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.7862   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149   -1.8904   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -1.6772   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -0.2232   -3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.2343    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    3.0068    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    2.0529    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.9726    4.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    1.0797   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    4.4406   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    3.4408   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    5.7972   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    4.4372   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    4.7347    0.7371 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
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 26  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  8 38  1  0
  9 39  1  0
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 20 52  1  0
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 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀N₂O₈S

Average Molecular Weight

470.54

Monoisotopic Molecular Weight

470.172287108

IUPAC Name

5-{2-[2-acetamido-4-(methylsulfanyl)butanamido]ethyl}-2-[(ethoxycarbonyl)oxy]phenyl ethyl carbonate

Traditional Name

5-{2-[2-acetamido-4-(methylsulfanyl)butanamido]ethyl}-2-[(ethoxycarbonyl)oxy]phenyl ethyl carbonate

CAS Registry Number

Not Available

SMILES

CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)C(CCSC)NC(C)=O)C=C1

InChI Identifier

InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)

InChI Key

ZLVMAMIPILWYHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Phenoxy compound
Monocyclic benzene moiety
Carbonic acid diester
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Acetamide
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Sulfenyl compound
Thioether
Dialkylthioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.29	ALOGPS
logP	2.49	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.26 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	118.13 m³·mol⁻¹	ChemAxon
Polarizability	49.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.755	30932474
DeepCCS	[M-H]-	199.397	30932474
DeepCCS	[M-2H]-	232.791	30932474
DeepCCS	[M+Na]+	208.02	30932474
AllCCS	[M+H]+	211.7	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	203.5	32859911
AllCCS	[M+HCOO]-	205.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Docarpamine	CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)C(CCSC)NC(C)=O)C=C1	3985.0	Standard polar	33892256
Docarpamine	CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)C(CCSC)NC(C)=O)C=C1	3136.0	Standard non polar	33892256
Docarpamine	CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)C(CCSC)NC(C)=O)C=C1	3296.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Docarpamine,1TMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)NC(C)=O)[Si](C)(C)C)C=C1OC(=O)OCC	3367.8	Semi standard non polar	33892256
Docarpamine,1TMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)NC(C)=O)[Si](C)(C)C)C=C1OC(=O)OCC	3209.0	Standard non polar	33892256
Docarpamine,1TMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)NC(C)=O)[Si](C)(C)C)C=C1OC(=O)OCC	4806.6	Standard polar	33892256
Docarpamine,1TMS,isomer #2	CCOC(=O)OC1=CC=C(CCNC(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C)C=C1OC(=O)OCC	3290.9	Semi standard non polar	33892256
Docarpamine,1TMS,isomer #2	CCOC(=O)OC1=CC=C(CCNC(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C)C=C1OC(=O)OCC	3220.7	Standard non polar	33892256
Docarpamine,1TMS,isomer #2	CCOC(=O)OC1=CC=C(CCNC(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C)C=C1OC(=O)OCC	4756.4	Standard polar	33892256
Docarpamine,2TMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C=C1OC(=O)OCC	3305.2	Semi standard non polar	33892256
Docarpamine,2TMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C=C1OC(=O)OCC	3260.0	Standard non polar	33892256
Docarpamine,2TMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C=C1OC(=O)OCC	4370.4	Standard polar	33892256
Docarpamine,1TBDMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)NC(C)=O)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	3604.2	Semi standard non polar	33892256
Docarpamine,1TBDMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)NC(C)=O)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	3364.8	Standard non polar	33892256
Docarpamine,1TBDMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)NC(C)=O)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	4768.9	Standard polar	33892256
Docarpamine,1TBDMS,isomer #2	CCOC(=O)OC1=CC=C(CCNC(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	3551.0	Semi standard non polar	33892256
Docarpamine,1TBDMS,isomer #2	CCOC(=O)OC1=CC=C(CCNC(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	3366.0	Standard non polar	33892256
Docarpamine,1TBDMS,isomer #2	CCOC(=O)OC1=CC=C(CCNC(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	4718.0	Standard polar	33892256
Docarpamine,2TBDMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	3794.4	Semi standard non polar	33892256
Docarpamine,2TBDMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	3561.0	Standard non polar	33892256
Docarpamine,2TBDMS,isomer #1	CCOC(=O)OC1=CC=C(CCN(C(=O)C(CCSC)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)OCC	4441.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Docarpamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4629500000-17d1346189e33f43bc7a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docarpamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docarpamine 10V, Positive-QTOF	splash10-00fs-0118900000-bda24b74280ddb8dd799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docarpamine 20V, Positive-QTOF	splash10-0fdk-1049400000-f33c6d6aeaa0024a22a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docarpamine 40V, Positive-QTOF	splash10-0ik9-6091000000-1936ca5710130ab5193b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docarpamine 10V, Negative-QTOF	splash10-014j-3005900000-56b2f0dd800e378234d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docarpamine 20V, Negative-QTOF	splash10-0002-4009000000-4ac41c98745e3b268714	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docarpamine 40V, Negative-QTOF	splash10-0002-9002000000-9b2f10852bd678cd195a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3142

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Docarpamine (HMDB0251553)

MOL for HMDB0251553 (Docarpamine)

3D MOL for HMDB0251553 (Docarpamine)

3D SDF for HMDB0251553 (Docarpamine)

3D-SDF for HMDB0251553 (Docarpamine)

PDB for HMDB0251553 (Docarpamine)

3D PDB for HMDB0251553 (Docarpamine)

SMILES for HMDB0251553 (Docarpamine)

INCHI for HMDB0251553 (Docarpamine)

Structure for HMDB0251553 (Docarpamine)

3D Structure for HMDB0251553 (Docarpamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra