Structure Database (LMSD)

Common Name
3,4-Dihydrospirilloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070176
Formula
C42H62O2
Exact Mass
Calculate m/z
598.47498
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
SWAVOVMQOZIPBB-MJNMNOQESA-N
InChi (Click to copy)
InChI=1S/C42H62O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-19,21-31H,20,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
SMILES (Click to copy)
CC(C)(OC)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(\C)/C=C/C=C(\C)/CCCC(C)(OC)C

Other Databases

CHEBI ID
166683
LIPIDBANK ID
VCA1094
PubChem CID
16061284
Carotenoid ID
CA00098

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 721.06
Topological Polar Surface Area 18.46
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.98
Molar Refractivity 199.05

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Created at
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Updated at
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