Structure Database (LMSD)

Common Name
zymosteryl palmitoleate
Systematic Name
5α-cholesta-8,24-dien-3β-yl (9Z)-hexadec-9-enoate
Synonyms
LM ID
LMST01020035
Formula
C43H72O2
Exact Mass
Calculate m/z
620.55323
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

String Representations

InChiKey (Click to copy)
RKBOCYGCMVZAEZ-MMBTXPDKSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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]

Other Databases

CHEBI ID
52385
PubChem CID
25271594

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 710.04
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.55
Molar Refractivity 193.70

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Created at
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Updated at
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