Structure Database (LMSD)

Common Name
beta-Carotene 5,6-epoxide
Systematic Name
Synonyms
LM ID
LMPR01070267
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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)
RVCRIPILOFSMFG-WWSVUWEKSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
C12(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)C(C)(C)CCCC1(O2)C

Other Databases

KEGG ID
C08587
CHEBI ID
27793
PubChem CID
5281231
Carotenoid ID
CA00396

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 645.87
Topological Polar Surface Area 12.53
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 12.39
Molar Refractivity 181.94

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Created at
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Updated at
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