Structure database (LMSD)

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LM IDLMFA07050318
Common Nameerucoyl-CoA
Systematic Name13Z-docosenoyl-CoA
Synonyms13Z-docosenoyl-CoA;13Z-docosenoyl-coenzyme A;13cis-docosenoyl-CoA;C22:1(n-9) -
CoA;C22:1(n-9)-CoA
Exact Mass
1087.4231 (neutral)    Calculate m/z:
FormulaC43H76N7O17P3S
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 CID71448925
HMDB IDHMDB0062217
CHEBI ID74106
InChIKeyOWGHRDKRIGXBJM-SPZFTOIUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1
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SMILES
C(CCCCCC/C=C\CCCCCCCCCCCC(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms71Rings3Aromatic Rings2Rotatable Bonds39
 van der Waals
Molecular Volume
976.89Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP9.51Molar
Refractivity
268.97