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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:51 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038385

Secondary Accession Numbers

HMDB38385

Metabolite Identification

Common Name

Lentinic acid

Description

Lentinic acid, also known as lentinate, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Lentinic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make lentinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lentinic acid.

Structure

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


  Mrv0541 05061310252D          

 28 27  0  0  0  0            999 V2000
    3.3235    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.3769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 21  2  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
 27 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END

HMDB0038385
     RDKit          3D
Lentinic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    4.4741   -3.4969    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.4372   -0.6888 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4330   -3.2633   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.7044   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -1.2669    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.2671    1.2100 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.5448   -1.0200    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.6408    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    1.5977    1.3149 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2215    0.5981    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.5530    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.3759   -0.5768 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.0370    0.5189    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.3132   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    3.0805   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    2.1414    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.3893   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.4796   -1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    0.3964    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.9701    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.0537    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -1.8415    1.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -3.3731    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -3.8054    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -4.1555    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    4.0484   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    4.8924   -1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    4.0416   -0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -3.9706    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.9136    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -4.2886   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7955    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -0.5812   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    1.2861   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -0.0765   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    3.2500   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.1297    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.6433   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    3.0367   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    3.6862    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.4448   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.4016    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.6288    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -0.9749   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1882    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.0042    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -1.2024    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.4660    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -4.0767    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    4.6190   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END


  Mrv0541 05061310252D          

 28 27  0  0  0  0            999 V2000
    3.3235    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.3769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 21  2  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
 27 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038385

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
YJXVNZXKWINDJO-UHFFFAOYSA-N

> <FORMULA>
C12H22N2O10S4

> <MOLECULAR_WEIGHT>
482.57

> <EXACT_MASS>
482.015727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8351234281879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-7.743896253373163

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.003896701934281

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3924020434868565

> <JCHEM_PKA_STRONGEST_BASIC>
9.337024086481978

> <JCHEM_POLAR_SURFACE_AREA>
218.55999999999997

> <JCHEM_REFRACTIVITY>
103.6813

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038385
     RDKit          3D
Lentinic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    4.4741   -3.4969    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.4372   -0.6888 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4330   -3.2633   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.7044   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -1.2669    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.2671    1.2100 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.5448   -1.0200    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.6408    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    1.5977    1.3149 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2215    0.5981    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.5530    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.3759   -0.5768 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.0370    0.5189    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.3132   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    3.0805   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    2.1414    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.3893   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.4796   -1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    0.3964    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.9701    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.0537    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -1.8415    1.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -3.3731    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -3.8054    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -4.1555    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    4.0484   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    4.8924   -1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    4.0416   -0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -3.9706    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.9136    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -4.2886   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7955    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -0.5812   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    1.2861   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -0.0765   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    3.2500   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.1297    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.6433   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    3.0367   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    3.6862    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.4448   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.4016    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.6288    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -0.9749   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1882    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.0042    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -1.2024    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.4660    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -4.0767    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    4.6190   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.204   1.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.927  -4.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.415  -4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.374  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.853  -2.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.667  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.187  -0.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.935  -5.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.886  -2.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.406  -3.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.447  -5.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.431  -7.154   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -5.894  -3.953   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -7.910  -2.207   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -13.455  -6.572   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -12.951  -3.953   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.902  -1.043   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.382  -0.169   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.870  -0.461   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.349   0.413   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.171   1.286   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.032   1.712   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.360  -0.305   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      -2.365  -1.916   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0       0.155  -1.043   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       2.675  -0.169   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0       5.196   0.704   0.000  0.00  0.00           S+0
CONECT    1   28                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    9   25                                                       
CONECT    5   25   26                                                       
CONECT    6   26   27                                                       
CONECT    7   27   28                                                       
CONECT    8    2   11   13                                                  
CONECT    9    4   12   14                                                  
CONECT   10    3   14   15                                                  
CONECT   11    8   16   17                                                  
CONECT   12    9   18   19                                                  
CONECT   13    8                                                            
CONECT   14    9   10                                                       
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20   25                                                            
CONECT   21   26                                                            
CONECT   22   27                                                            
CONECT   23   28                                                            
CONECT   24   28                                                            
CONECT   25    4    5   20                                                  
CONECT   26    5    6   21                                                  
CONECT   27    6    7   22                                                  
CONECT   28    1    7   23   24                                             
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0038385
HETATM    1  C1  UNL     1       4.474  -3.497   0.357  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.437  -2.437  -0.689  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.433  -3.263  -1.456  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.506  -1.704  -1.600  1.00  0.00           O  
HETATM    5  C2  UNL     1       6.343  -1.267   0.263  1.00  0.00           C  
HETATM    6  S2  UNL     1       5.218  -0.267   1.210  1.00  0.00           S  
HETATM    7  O3  UNL     1       4.545  -1.020   2.322  1.00  0.00           O  
HETATM    8  C3  UNL     1       4.068   0.641   0.187  1.00  0.00           C  
HETATM    9  S3  UNL     1       3.009   1.598   1.315  1.00  0.00           S  
HETATM   10  O4  UNL     1       2.222   0.598   2.147  1.00  0.00           O  
HETATM   11  C4  UNL     1       1.808   2.553   0.363  1.00  0.00           C  
HETATM   12  S4  UNL     1       0.826   1.376  -0.577  1.00  0.00           S  
HETATM   13  O5  UNL     1       0.037   0.519   0.410  1.00  0.00           O  
HETATM   14  C5  UNL     1      -0.380   2.313  -1.534  1.00  0.00           C  
HETATM   15  C6  UNL     1      -1.227   3.081  -0.514  1.00  0.00           C  
HETATM   16  N1  UNL     1      -1.861   2.141   0.351  1.00  0.00           N  
HETATM   17  C7  UNL     1      -2.807   1.389  -0.043  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.240   1.480  -1.356  1.00  0.00           O  
HETATM   19  C8  UNL     1      -3.483   0.396   0.859  1.00  0.00           C  
HETATM   20  C9  UNL     1      -3.275  -0.970   0.239  1.00  0.00           C  
HETATM   21  C10 UNL     1      -3.926  -2.054   1.080  1.00  0.00           C  
HETATM   22  N2  UNL     1      -5.350  -1.841   1.207  1.00  0.00           N  
HETATM   23  C11 UNL     1      -3.699  -3.373   0.458  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.548  -3.805   0.233  1.00  0.00           O  
HETATM   25  O8  UNL     1      -4.785  -4.156   0.113  1.00  0.00           O  
HETATM   26  C12 UNL     1      -2.115   4.048  -1.149  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.659   4.892  -1.948  1.00  0.00           O  
HETATM   28  O10 UNL     1      -3.464   4.042  -0.873  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.070  -3.971   1.147  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.646  -2.914   0.821  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.993  -4.289  -0.245  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.082  -1.796   0.879  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.851  -0.581  -0.476  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.563   1.286  -0.538  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.400  -0.076  -0.363  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.331   3.250  -0.327  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.208   3.130   1.087  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.048   1.643  -2.086  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.150   3.037  -2.187  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.461   3.686   0.054  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.254   1.445  -1.490  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.942   0.402   1.827  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.535   0.629   1.028  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.767  -0.975  -0.755  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.215  -1.188   0.114  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.451  -2.004   2.083  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.639  -1.202   0.440  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.558  -1.466   2.157  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.618  -4.077   0.672  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.910   4.619  -0.170  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   34   35
CONECT    9   10   10   11
CONECT   11   12   36   37
CONECT   12   13   13   14
CONECT   14   15   38   39
CONECT   15   16   26   40
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   23   46
CONECT   22   47   48
CONECT   23   24   24   25
CONECT   25   49
CONECT   26   27   27   28
CONECT   28   50
END

HMDB0038385
     RDKit          3D
Lentinic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    4.4741   -3.4969    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.4372   -0.6888 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4330   -3.2633   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.7044   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -1.2669    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.2671    1.2100 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.5448   -1.0200    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.6408    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    1.5977    1.3149 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2215    0.5981    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.5530    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.3759   -0.5768 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.0370    0.5189    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.3132   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    3.0805   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    2.1414    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.3893   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.4796   -1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    0.3964    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.9701    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.0537    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -1.8415    1.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -3.3731    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -3.8054    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -4.1555    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    4.0484   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    4.8924   -1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    4.0416   -0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -3.9706    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.9136    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -4.2886   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7955    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -0.5812   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    1.2861   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -0.0765   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    3.2500   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.1297    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.6433   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    3.0367   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    3.6862    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.4448   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.4016    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.6288    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -0.9749   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1882    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.0042    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -1.2024    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.4660    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -4.0767    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    4.6190   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lentinate	Generator
(Lentinic acid)	HMDB
2-Amino-4-[(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoate	Generator
2-Amino-4-[(1-carboxy-2-methanesulphonylmethanesulphinylmethanesulphinylmethanesulphinylethyl)-C-hydroxycarbonimidoyl]butanoate	Generator
2-Amino-4-[(1-carboxy-2-methanesulphonylmethanesulphinylmethanesulphinylmethanesulphinylethyl)-C-hydroxycarbonimidoyl]butanoic acid	Generator

Chemical Formula

C₁₂H₂₂N₂O₁₀S₄

Average Molecular Weight

482.57

Monoisotopic Molecular Weight

482.015727694

IUPAC Name

2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

Traditional Name

2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

CAS Registry Number

12705-98-5

SMILES

CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)

InChI Key

YJXVNZXKWINDJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Sulfonyl
Sulfone
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfoxide
Carboxamide group
Amino acid
Sulfinyl compound
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	317100 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.6 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-7.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	218.56 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	103.68 m³·mol⁻¹	ChemAxon
Polarizability	44.84 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.239	31661259
DarkChem	[M-H]-	199.039	31661259
DeepCCS	[M+H]+	189.941	30932474
DeepCCS	[M-H]-	187.583	30932474
DeepCCS	[M-2H]-	221.037	30932474
DeepCCS	[M+Na]+	196.266	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lentinic acid	CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O	5240.0	Standard polar	33892256
Lentinic acid	CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O	2836.9	Standard non polar	33892256
Lentinic acid	CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O	4030.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lentinic acid,1TMS,isomer #1	C[Si](C)(C)O/C(CCC(N)C(=O)O)=N\C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O	3653.9	Semi standard non polar	33892256
Lentinic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O	3575.4	Semi standard non polar	33892256
Lentinic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(\O)CCC(N)C(=O)O	3593.0	Semi standard non polar	33892256
Lentinic acid,1TMS,isomer #4	C[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)C(=O)O	3732.6	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C	3605.3	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(/CCC(N)C(=O)O)O[Si](C)(C)C	3566.1	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #3	C[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C)C(=O)O	3688.0	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C	3517.9	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #5	C[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)C(=O)O[Si](C)(C)C	3585.4	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #6	C[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C)C(=O)O	3614.6	Semi standard non polar	33892256
Lentinic acid,2TMS,isomer #7	C[Si](C)(C)N(C(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)C(=O)O)[Si](C)(C)C	3759.6	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3521.7	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #2	C[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3625.2	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3604.1	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #4	C[Si](C)(C)O/C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N\C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O	3744.8	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3552.9	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3666.0	Semi standard non polar	33892256
Lentinic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(\O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3678.3	Semi standard non polar	33892256
Lentinic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3534.3	Semi standard non polar	33892256
Lentinic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4873.6	Standard non polar	33892256
Lentinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3706.7	Semi standard non polar	33892256
Lentinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4914.2	Standard non polar	33892256
Lentinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(/CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3691.2	Semi standard non polar	33892256
Lentinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(/CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4904.3	Standard non polar	33892256
Lentinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(\O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3641.0	Semi standard non polar	33892256
Lentinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(\O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4903.2	Standard non polar	33892256
Lentinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(/CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3626.2	Semi standard non polar	33892256
Lentinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(/CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5092.5	Standard non polar	33892256
Lentinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O/C(CCC(N)C(=O)O)=N\C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O	3854.4	Semi standard non polar	33892256
Lentinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O	3814.9	Semi standard non polar	33892256
Lentinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(\O)CCC(N)C(=O)O	3833.4	Semi standard non polar	33892256
Lentinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)C(=O)O	3917.9	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C(C)(C)C	4021.0	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(/CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3997.1	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4064.7	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C(C)(C)C	3993.5	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3996.8	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4039.9	Semi standard non polar	33892256
Lentinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4161.7	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4139.4	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4185.1	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC/C(=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4183.0	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O/C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N\C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O	4378.7	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4189.4	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC/C(O)=N/C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4344.9	Semi standard non polar	33892256
Lentinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)CS(=O)CS(=O)CS(C)(=O)=O)/N=C(\O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4362.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lentinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-9654500000-c6a39358763aecc61882	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lentinic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00lr-5510159000-9280689ea50494186529	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lentinic acid 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 - Lentinic acid 10V, Positive-QTOF	splash10-0gbi-0004900000-9f45272bc4b733fef7ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 20V, Positive-QTOF	splash10-0zg0-2349500000-a1614b9594faab98c9c2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 40V, Positive-QTOF	splash10-0kni-5946000000-2b5e7f001bfcf8d12d82	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 10V, Negative-QTOF	splash10-03fr-5240900000-a5a5943ebcf6da20039a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 20V, Negative-QTOF	splash10-004i-9440000000-5b751914c4fb70f37d0c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 40V, Negative-QTOF	splash10-03kj-7791000000-69832186193af94daa28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 10V, Positive-QTOF	splash10-001i-0001900000-36accf6228377a8995d8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 20V, Positive-QTOF	splash10-0019-9744300000-68d22cafd859360f5f01	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 40V, Positive-QTOF	splash10-000i-9510000000-dc9a1556860852ae3716	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 10V, Negative-QTOF	splash10-08gi-0008900000-4de9d8e9f940958e2e9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 20V, Negative-QTOF	splash10-074i-1963000000-910ee21e09c62b5c6e87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lentinic acid 40V, Negative-QTOF	splash10-08fr-3971000000-c2371210239478d9412e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017735

KNApSAcK ID

C00056777

Chemspider ID

297389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

335576

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867891

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lentinic acid (HMDB0038385)

MOL for HMDB0038385 (Lentinic acid)

3D MOL for HMDB0038385 (Lentinic acid)

3D SDF for HMDB0038385 (Lentinic acid)

3D-SDF for HMDB0038385 (Lentinic acid)

PDB for HMDB0038385 (Lentinic acid)

3D PDB for HMDB0038385 (Lentinic acid)

SMILES for HMDB0038385 (Lentinic acid)

INCHI for HMDB0038385 (Lentinic acid)

Structure for HMDB0038385 (Lentinic acid)

3D Structure for HMDB0038385 (Lentinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra