Structure database (LMSD)

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LM IDLMST01020035
Common Namezymosteryl palmitoleate
Systematic Name5α-cholesta-8,24-dien-3β-yl (9Z)-hexadec-9-enoate
Synonyms-
Exact Mass
620.5532 (neutral)    Calculate m/z:
FormulaC43H72O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID25271594
CHEBI ID52385
InChIKeyRKBOCYGCMVZAEZ-MMBTXPDKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,21,34-36,38-39H,7-11,14-20,22-32H2,1-6H3/b13-12-/t34-,35+,36+,38-,39+,42+,43-/m1/s1
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SMILES
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)C[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
710.04Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.55Molar
Refractivity
193.70