Structure database (LMSD)

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LM IDLMFA07050120
Common Name(3S)-citryl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-
hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-
dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms-
Exact Mass
941.1316 (neutral)    Calculate m/z:
FormulaC27H42N7O22P3S
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 CID11966144
CHEBI ID15459
InChIKeyIHVFHZGGMJDGGZ-OZHIPCIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44
,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)
24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-
2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46
,47)/t13-,18-,19-,20+,24-,27-/m1/s1
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@@](CC(O)=O)(O)C(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings3Aromatic Rings2Rotatable Bonds25
 van der Waals
Molecular Volume
741.40Topological Polar
Surface Area
460.53Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
26
 logP0.88Molar
Refractivity
201.01