MiMeDB: Showing metabocard for Octadecenoyl Coenzyme A (MMDBc0048647)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:05:59 UTC

Update Date

2022-09-01 02:14:44 UTC

Metabolite ID

MMDBc0048647

Metabolite Identification

Common Name

Octadecenoyl Coenzyme A

Description

stearoyl-CoA(4-), also known as stearoyl-CoA or octadecanoyl-CoA, belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review a significant number of articles have been published on stearoyl-CoA(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200062D          

133135  0  0  1  0            999 V2000
  -10.8926    3.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6070    3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6070    2.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8926    2.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8926    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8926    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    2.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7656    3.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4636    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8339    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7492    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3789    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1194    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0347    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0347    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202    2.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202    3.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768    1.9107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    1.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    2.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3215    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7340    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1465    3.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9090    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0360    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8112    1.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3181    0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7505    1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4649    1.4982    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0524    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1794    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4814    2.2127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -16.3064    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6083    1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3228    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.7923    2.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1635    2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7155    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.3829    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -22.7419    1.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9969    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.9305    2.9028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.4113    3.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2660    3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6040    4.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1235    2.7312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.7366    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.9807    2.2437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  -15.9412    2.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 37 39  1  0  0  0  0
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 46 48  1  0  0  0  0
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100101  1  0  0  0  0
101102  1  0  0  0  0
101103  1  0  0  0  0
104101  1  1  0  0  0
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104106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  6  0  0  0
107109  1  1  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
110112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
109114  1  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
116117  1  0  0  0  0
116118  1  0  0  0  0
118119  2  0  0  0  0
113119  1  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
120122  1  0  0  0  0
107123  1  0  0  0  0
123124  1  1  0  0  0
123125  1  6  0  0  0
125126  1  0  0  0  0
123127  1  0  0  0  0
104127  1  0  0  0  0
127128  1  1  0  0  0
127129  1  1  0  0  0
129130  1  0  0  0  0
130131  1  0  0  0  0
130132  1  0  0  0  0
130133  2  0  0  0  0
M  CHG  4  94  -1  98  -1 131  -1 132  -1
M  END


  Mrv1652304302200062D          

133135  0  0  1  0            999 V2000
  -10.8926    3.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6070    3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6070    2.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8926    2.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8926    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8926    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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130132  1  0  0  0  0
130133  2  0  0  0  0
M  CHG  4  94  -1  98  -1 131  -1 132  -1
M  END
> <DATABASE_ID>
MMDBc0048647

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
SIARJEKBADXQJG-LFZQUHGESA-J

> <FORMULA>
C39H66N7O17P3S

> <MOLECULAR_WEIGHT>
1029.97

> <EXACT_MASS>
1029.347070181

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
104.14662823794318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
1.4874467088520393

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
241.3631000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0     -20.333   6.647   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0     -21.666   5.877   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -21.666   4.337   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0     -20.333   5.107   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0     -20.333   3.567   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -20.333   2.027   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -18.999   4.337   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0     -18.229   5.670   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0     -17.665   3.567   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -18.357   2.191   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0     -16.974   2.191   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0     -16.332   4.337   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0     -15.641   5.713   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0     -17.023   5.713   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0     -14.998   3.567   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -14.998   2.027   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -13.664   4.337   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0     -13.664   5.877   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0     -12.331   3.567   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0     -13.022   2.191   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0     -11.640   2.191   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0     -10.997   4.337   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0     -10.306   5.713   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0     -11.688   5.713   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0      -9.663   3.567   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      -8.330   4.337   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.330   5.877   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.996   3.567   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -7.687   2.191   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.305   2.191   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -5.662   4.337   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -4.971   5.713   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.353   5.713   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -4.329   3.567   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.020   2.191   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.637   2.191   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -2.995   4.337   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -2.304   5.713   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.686   5.713   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -1.661   3.567   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.352   2.191   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.970   2.191   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -0.328   4.337   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.364   5.713   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.019   5.713   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0       1.006   3.567   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       0.315   2.191   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.697   2.191   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       2.340   4.337   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       3.031   5.713   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.649   5.713   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0       3.673   3.567   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       2.982   2.191   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.365   2.191   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       5.007   4.337   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       5.698   5.713   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.316   5.713   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0       6.341   3.567   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       5.650   2.191   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.032   2.191   0.000  0.00  0.00           H+0
HETATM   61  C   UNK     0       7.674   4.337   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0       8.366   5.713   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.983   5.713   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0       9.008   3.567   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       8.317   2.191   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.699   2.191   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      10.342   4.337   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      11.033   5.713   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.651   5.713   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0      11.676   3.567   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      10.984   2.191   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.367   2.191   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      13.009   4.337   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0      13.700   5.713   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.318   5.713   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0      14.343   3.567   0.000  0.00  0.00           C+0
HETATM   77  H   UNK     0      13.573   2.233   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      15.677   2.797   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      15.113   4.900   0.000  0.00  0.00           H+0
HETATM   80  C   UNK     0     -23.000   3.567   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -23.770   4.900   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0     -22.436   5.670   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -24.540   6.234   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -25.104   4.130   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0     -22.230   2.233   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0     -23.564   1.463   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -21.460   0.899   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -20.896   3.003   0.000  0.00  0.00           H+0
HETATM   89  C   UNK     0     -24.334   2.797   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0     -25.781   2.270   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -24.861   1.350   0.000  0.00  0.00           H+0
HETATM   92  O   UNK     0     -25.668   3.567   0.000  0.00  0.00           O+0
HETATM   93  P   UNK     0     -27.001   2.797   0.000  0.00  0.00           P+0
HETATM   94  O   UNK     0     -27.771   4.130   0.000  0.00  0.00           O-1
HETATM   95  O   UNK     0     -26.231   1.463   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -28.335   2.027   0.000  0.00  0.00           O+0
HETATM   97  P   UNK     0     -29.669   2.797   0.000  0.00  0.00           P+0
HETATM   98  O   UNK     0     -28.899   4.130   0.000  0.00  0.00           O-1
HETATM   99  O   UNK     0     -30.439   1.463   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -31.002   3.567   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -32.336   2.797   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0     -33.027   1.421   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -31.645   1.421   0.000  0.00  0.00           H+0
HETATM  104  C   UNK     0     -33.670   3.567   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0     -32.378   4.405   0.000  0.00  0.00           H+0
HETATM  106  O   UNK     0     -35.076   2.940   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0     -36.107   4.085   0.000  0.00  0.00           C+0
HETATM  108  H   UNK     0     -36.946   5.376   0.000  0.00  0.00           H+0
HETATM  109  N   UNK     0     -37.638   3.924   0.000  0.00  0.00           N+0
HETATM  110  C   UNK     0     -38.669   5.068   0.000  0.00  0.00           C+0
HETATM  111  H   UNK     0     -39.121   6.540   0.000  0.00  0.00           H+0
HETATM  112  N   UNK     0     -40.076   4.442   0.000  0.00  0.00           N+0
HETATM  113  C   UNK     0     -39.915   2.910   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     -38.408   2.590   0.000  0.00  0.00           C+0
HETATM  115  N   UNK     0     -37.933   1.126   0.000  0.00  0.00           N+0
HETATM  116  C   UNK     0     -38.963  -0.019   0.000  0.00  0.00           C+0
HETATM  117  H   UNK     0     -38.487  -1.484   0.000  0.00  0.00           H+0
HETATM  118  N   UNK     0     -40.469   0.301   0.000  0.00  0.00           N+0
HETATM  119  C   UNK     0     -40.945   1.766   0.000  0.00  0.00           C+0
HETATM  120  N   UNK     0     -42.452   2.086   0.000  0.00  0.00           N+0
HETATM  121  H   UNK     0     -42.928   3.551   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0     -43.482   0.942   0.000  0.00  0.00           H+0
HETATM  123  C   UNK     0     -35.337   5.418   0.000  0.00  0.00           C+0
HETATM  124  H   UNK     0     -34.368   6.615   0.000  0.00  0.00           H+0
HETATM  125  O   UNK     0     -35.963   6.825   0.000  0.00  0.00           O+0
HETATM  126  H   UNK     0     -36.594   8.230   0.000  0.00  0.00           H+0
HETATM  127  C   UNK     0     -33.831   5.098   0.000  0.00  0.00           C+0
HETATM  128  H   UNK     0     -34.975   4.068   0.000  0.00  0.00           H+0
HETATM  129  O   UNK     0     -32.686   6.129   0.000  0.00  0.00           O+0
HETATM  130  P   UNK     0     -31.221   5.653   0.000  0.00  0.00           P+0
HETATM  131  O   UNK     0     -31.697   4.188   0.000  0.00  0.00           O-1
HETATM  132  O   UNK     0     -30.746   7.117   0.000  0.00  0.00           O-1
HETATM  133  O   UNK     0     -29.757   5.177   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   80                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73   77   78   79                                             
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   76                                                            
CONECT   80    3   81   85   89                                             
CONECT   81   80   82   83   84                                             
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   81                                                            
CONECT   85   80   86   87   88                                             
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   85                                                            
CONECT   89   80   90   91   92                                             
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   89   93                                                       
CONECT   93   92   94   95   96                                             
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   93   97                                                       
CONECT   97   96   98   99  100                                             
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   97  101                                                       
CONECT  101  100  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101  105  106  127                                             
CONECT  105  104                                                            
CONECT  106  104  107                                                       
CONECT  107  106  108  109  123                                             
CONECT  108  107                                                            
CONECT  109  107  110  114                                                  
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113                                                       
CONECT  113  112  114  119                                                  
CONECT  114  113  109  115                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116  119                                                       
CONECT  119  118  113  120                                                  
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123  107  124  125  127                                             
CONECT  124  123                                                            
CONECT  125  123  126                                                       
CONECT  126  125                                                            
CONECT  127  123  104  128  129                                             
CONECT  128  127                                                            
CONECT  129  127  130                                                       
CONECT  130  129  131  132  133                                             
CONECT  131  130                                                            
CONECT  132  130                                                            
CONECT  133  130                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  270    0
END

Synonyms

Value	Source
Octadecanoyl-CoA	ChEBI
Stearoyl-CoA tetraanion	ChEBI
Stearoyl-coenzyme A tetraanion	ChEBI
Stearoyl-coenzyme A(4-)	ChEBI
Stearoyl-CoA	MeSH
Stearoyl-coenzyme A	MeSH
Stearyl-CoA	MeSH

Molecular Formula

C₃₉H₆₆N₇O₁₇P₃S

Average Mass

1029.97

Monoisotopic Mass

1029.347070181

IUPAC Name

(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

Traditional Name

(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1

InChI Key

SIARJEKBADXQJG-LFZQUHGESA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA(4-) (CHEBI:57394 )
saturated fatty acyl-CoA(4-) (CHEBI:57394 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	3.82	ALOGPS
logP	1.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	241.36 m³·mol⁻¹	ChemAxon
Polarizability	104.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0005259	Octadecenoyl Coenzyme A	3-Hydroxyoctadecenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain		VMH	9510849

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Eukaryota/Fungi	Ascomycota	3
Bacteria	Proteobacteria	3	Human ; Human feces
Bacteria	Actinobacteria	3	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26330767

KEGG Compound ID

Not Available

BioCyc ID

STEAROYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45266614

PDB ID

Not Available

ChEBI ID

57394

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Costa CG, Dorland L, Holwerda U, de Almeida IT, Poll-The BT, Jakobs C, Duran M: Simultaneous analysis of plasma free fatty acids and their 3-hydroxy analogs in fatty acid beta-oxidation disorders. Clin Chem. 1998 Mar;44(3):463-71. [PubMed:9510849 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Octadecenoyl Coenzyme A (MMDBc0048647)

MOL for #<Metabolite:0x00007fecf6a67170>

3D MOL for #<Metabolite:0x00007fecf6a67170>

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3D-SDF for #<Metabolite:0x00007fecf6a67170>

PDB for #<Metabolite:0x00007fecf6a67170>

3D PDB for #<Metabolite:0x00007fecf6a67170>

SMILES for #<Metabolite:0x00007fecf6a67170>

INCHI for #<Metabolite:0x00007fecf6a67170>

Structure for #<Metabolite:0x00007fecf6a67170>

3D Structure for #<Metabolite:0x00007fecf6a67170>