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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:53:59 UTC

Update Date

2021-09-26 22:57:39 UTC

HMDB ID

HMDB0247773

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-S-trans,trans-farnesyl-L-cysteine

Description

2-[(1-hydroxyethylidene)amino]-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 2-[(1-hydroxyethylidene)amino]-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-s-trans,trans-farnesyl-l-cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-S-trans,trans-farnesyl-L-cysteine 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

HMDB0247773
     RDKit          3D
N-Acetyl-S-trans,trans-farnesyl-L-cysteine
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.5788    2.3936    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    1.2757    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    0.0740    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    1.5571    0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.4947   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.6570   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.6402    0.9281 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.8073    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.3479    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.1920   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.1643   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.3640   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.2171   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.0841   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.9657   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.0903   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.7868    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.6301    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -0.4306    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    0.5612    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359    0.4491    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594    1.7832   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    0.4397   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    1.2331   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.5023   -2.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222    1.9220    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    2.8866    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    3.1178    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    2.5467    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -0.4665    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    1.6855   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -0.0492   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.7747    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.8441    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.3332    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.1544   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    1.5822   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.8465   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.3147   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.4599   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.2980   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.0553   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -0.2429   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -3.6617   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -2.7179   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -3.8016   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.9124    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -2.6849    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -2.5477    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.5308    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.3685   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    1.4167    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    0.3496    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335   -0.4055    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    2.1265   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    2.6103    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1142    1.5567   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -0.4886   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
M  END


  Mrv1533004241520182D          

 25 24  0  0  0  0            999 V2000
   -6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247773

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
XTURYZYJYQRJDO-UHFFFAOYSA-N

> <FORMULA>
C20H33NO3S

> <MOLECULAR_WEIGHT>
367.55

> <EXACT_MASS>
367.218115101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.53068438985387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.2525931429999995

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.110310978292354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.107732683809532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9963961861608697

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
109.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247773
     RDKit          3D
N-Acetyl-S-trans,trans-farnesyl-L-cysteine
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.5788    2.3936    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    1.2757    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    0.0740    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    1.5571    0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.4947   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.6570   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.6402    0.9281 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.8073    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.3479    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.1920   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.1643   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.3640   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.2171   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.0841   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.9657   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.0903   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.7868    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.6301    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -0.4306    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    0.5612    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359    0.4491    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594    1.7832   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    0.4397   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    1.2331   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.5023   -2.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222    1.9220    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    2.8866    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    3.1178    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    2.5467    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -0.4665    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    1.6855   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -0.0492   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.7747    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.8441    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.3332    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.1544   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    1.5822   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.8465   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.3147   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.4599   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.2980   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.0553   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -0.2429   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -3.6617   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -2.7179   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -3.8016   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.9124    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -2.6849    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -2.5477    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.5308    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.3685   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    1.4167    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    0.3496    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335   -0.4055    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    2.1265   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    2.6103    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1142    1.5567   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -0.4886   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -11.384   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.050   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.717   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.383   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.049   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.382   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.716   4.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.050   4.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10                                                            
CONECT   24    6                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0247773
HETATM    1  C1  UNL     1       7.579   2.394   2.533  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.047   1.276   1.686  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.131   0.074   2.067  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.440   1.557   0.442  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.925   0.495  -0.382  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.443   0.657  -0.654  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.568   0.640   0.928  1.00  0.00           S  
HETATM    8  C5  UNL     1       1.778   0.807   0.698  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.189  -0.348   0.013  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.564  -0.192  -1.136  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.463   1.164  -1.727  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.027  -1.364  -1.827  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.513  -1.217  -2.018  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.161  -1.084  -0.682  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.060  -1.966  -0.276  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.408  -3.090  -1.179  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.679  -1.787   1.062  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.181  -1.630   0.957  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.466  -0.431   0.123  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.162   0.561   0.652  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.636   0.449   2.053  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.459   1.783  -0.181  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.692   0.440  -1.663  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.628   1.233  -1.891  1.00  0.00           O  
HETATM   25  O3  UNL     1       6.366  -0.502  -2.622  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.322   1.922   3.226  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.744   2.887   3.073  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.099   3.118   1.852  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.354   2.547   0.096  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.109  -0.467   0.149  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.308   1.685  -1.081  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.067  -0.049  -1.389  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.525   1.775   0.235  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.339   0.844   1.738  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.267  -1.333   0.450  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.065   1.154  -2.752  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.501   1.582  -1.802  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.132   1.846  -1.061  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.200  -2.315  -1.332  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.409  -1.460  -2.865  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.776  -0.298  -2.587  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.949  -2.055  -2.596  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.872  -0.243  -0.056  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.496  -3.662  -1.467  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.903  -2.718  -2.117  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.107  -3.802  -0.727  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.256  -0.912   1.590  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.438  -2.685   1.687  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.578  -2.548   0.452  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.655  -1.531   1.951  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.105  -0.368  -0.914  1.00  0.00           H  
HETATM   52  H27 UNL     1      -7.109   1.417   2.322  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.748   0.350   2.731  1.00  0.00           H  
HETATM   54  H29 UNL     1      -7.334  -0.406   2.206  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.489   2.126  -0.594  1.00  0.00           H  
HETATM   56  H31 UNL     1      -6.825   2.610   0.461  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.114   1.557  -1.025  1.00  0.00           H  
HETATM   58  H33 UNL     1       5.515  -0.489  -3.170  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5   29
CONECT    5    6   23   30
CONECT    6    7   31   32
CONECT    7    8
CONECT    8    9   33   34
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   11   36   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   43
CONECT   15   16   17
CONECT   16   44   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   20   51
CONECT   20   21   22
CONECT   21   52   53   54
CONECT   22   55   56   57
CONECT   23   24   24   25
CONECT   25   58
END

HMDB0247773
     RDKit          3D
N-Acetyl-S-trans,trans-farnesyl-L-cysteine
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.5788    2.3936    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    1.2757    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    0.0740    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    1.5571    0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.4947   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.6570   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.6402    0.9281 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.8073    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.3479    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.1920   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.1643   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.3640   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.2171   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.0841   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.9657   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.0903   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.7868    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.6301    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -0.4306    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    0.5612    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359    0.4491    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594    1.7832   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    0.4397   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    1.2331   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.5023   -2.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222    1.9220    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    2.8866    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    3.1178    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    2.5467    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -0.4665    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    1.6855   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -0.0492   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.7747    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.8441    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.3332    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.1544   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    1.5822   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.8465   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.3147   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.4599   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.2980   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.0553   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -0.2429   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -3.6617   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -2.7179   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -3.8016   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.9124    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -2.6849    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -2.5477    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.5308    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.3685   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    1.4167    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    0.3496    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335   -0.4055    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    2.1265   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    2.6103    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1142    1.5567   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -0.4886   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxyethylidene)amino]-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoate	Generator
2-[(1-Hydroxyethylidene)amino]-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulphanyl]propanoate	Generator
2-[(1-Hydroxyethylidene)amino]-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulphanyl]propanoic acid	Generator

Chemical Formula

C₂₀H₃₃NO₃S

Average Molecular Weight

367.55

Monoisotopic Molecular Weight

367.218115101

IUPAC Name

2-acetamido-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoic acid

Traditional Name

2-acetamido-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)

InChI Key

XTURYZYJYQRJDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid or derivatives
Branched fatty acid
Fatty acyl
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Dialkylthioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Thioether
Sulfenyl compound
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.49	ALOGPS
logP	4.25	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	109.09 m³·mol⁻¹	ChemAxon
Polarizability	43.53 Å³	ChemAxon
Number of Rings	0	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]+	185.945	30932474
DeepCCS	[M-H]-	183.587	30932474
DeepCCS	[M-2H]-	216.473	30932474
DeepCCS	[M+Na]+	192.038	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.3482 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3286.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	319.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	577.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	714.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1391.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	626.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1328.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	455.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	230.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	271.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-S-trans,trans-farnesyl-L-cysteine	CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(C)=O)C(O)=O	3933.0	Standard polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine	CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(C)=O)C(O)=O	2557.4	Standard non polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine	CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(C)=O)C(O)=O	2808.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-S-trans,trans-farnesyl-L-cysteine,2TMS,isomer #1	CC(=O)N(C(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2732.9	Semi standard non polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine,2TMS,isomer #1	CC(=O)N(C(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2669.8	Standard non polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine,2TMS,isomer #1	CC(=O)N(C(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3085.5	Standard polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine,2TBDMS,isomer #1	CC(=O)N(C(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.4	Semi standard non polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine,2TBDMS,isomer #1	CC(=O)N(C(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.2	Standard non polar	33892256
N-Acetyl-S-trans,trans-farnesyl-L-cysteine,2TBDMS,isomer #1	CC(=O)N(C(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9442000000-4d0b390da4cdec78bf3b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - N-Acetyl-S-trans,trans-farnesyl-L-cysteine 10V, Positive-QTOF	splash10-014i-0339000000-862e3358f5d09d7b28a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine 20V, Positive-QTOF	splash10-008a-2900000000-d3b91e09311dd4bd1212	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine 40V, Positive-QTOF	splash10-01pk-6900000000-f5da1d4113abe5031d5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine 10V, Negative-QTOF	splash10-014i-0019000000-74cb139bf997a73ae9f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine 20V, Negative-QTOF	splash10-0040-9631000000-dd1233003ce0a18c7b43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-trans,trans-farnesyl-L-cysteine 40V, Negative-QTOF	splash10-053r-9100000000-61b7aabeeba46eab4bbc	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

1917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1994

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 N-Acetyl-S-trans,trans-farnesyl-L-cysteine (HMDB0247773)

MOL for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

3D MOL for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

3D SDF for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

3D-SDF for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

PDB for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

3D PDB for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

SMILES for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

INCHI for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

Structure for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

3D Structure for HMDB0247773 (N-Acetyl-S-trans,trans-farnesyl-L-cysteine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra