Structure database (LMSD)

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LM IDLMFA07050257
Common Name3S-Hydroxytetradecanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-
hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms-
Exact Mass
993.3085 (neutral)    Calculate m/z:
FormulaC35H62N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID11966177
KEGG IDC05260
HMDB IDHMDB03934
CHEBI ID27466
SWISSLIPIDS IDSLM:000001020
InChIKeyOXBHKMHNDGRDCZ-STLSENOWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1
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SMILES
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C[C@H](CCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings3Aromatic Rings2Rotatable Bonds32
 van der Waals
Molecular Volume
849.92Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP5.87Molar
Refractivity
234.03