Structure database (LMSD)

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LM IDLMST01020033
Common Namelanosteryl palmitoleate
Systematic Namelanosta-8,24-dien-3β-yl (9Z)-hexadec-9-enoate
Synonyms-
Exact Mass
662.6002 (neutral)    Calculate m/z:
FormulaC46H78O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID25271592
CHEBI ID52383
InChIKeyZQYLHZCSMYSLQS-MMTWXXDWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1
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SMILES
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)C(C)(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CC/C=C(/C)\C)C)CC[C@]13C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings4Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
761.94Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.57Molar
Refractivity
207.48