Structure Database (LMSD)

Common Name
OH-Spheroidenone
Systematic Name
Synonyms
LM ID
LMPR01070151
Formula
C41H60O3
Exact Mass
Calculate m/z
600.454245
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
RUIGAJAIJJUKFM-PZWPVEARSA-N
InChi (Click to copy)
InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
SMILES (Click to copy)
CC(C)(OC)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(O)C

Other Databases

KEGG ID
C15905
CHEBI ID
80164
LIPIDBANK ID
VCA1069
PubChem CID
16061267
Carotenoid ID
CA00171

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 712.55
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.73
Molar Refractivity 194.74

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Created at
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Updated at
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