Structure Database (LMSD)

Common Name
zymosteryl palmitoleate
Systematic Name
5α-cholesta-8,24-dien-3β-yl (9Z)-hexadec-9-enoate
Synonyms
LM ID
LMST01020035
Status
Active
Exact Mass
Calculate m/z
620.55323
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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]

References

Other Databases

CHEBI ID
PubChem CID

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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