Structure database (LMSD)

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LM IDLMFA07050123
Common NameStearidonoyl-CoA
Systematic Name6Z,9Z,12Z,15Z-octadecatetraenoyl-CoA
Synonyms18:4(n-3);6Z,9Z,12Z,15Z-Octadecatetraenoyl-CoA; all-cis-6,9,12,15-
octadecatetraenoyl-CoA
Exact Mass
1025.3136 (neutral)    Calculate m/z:
FormulaC39H62N7O17P3S
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 CID56928001
CHEBI ID63545
InChIKeyDDHCSALWDPRVCN-USWKVXSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H62N7O17P3S/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/h5-6,8-9,11-12
,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)
(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38
-/m1/s1
SMILESC(=O)(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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings3Aromatic Rings2Rotatable Bonds32
 van der Waals
Molecular Volume
899.77Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.28Molar
Refractivity
250.22