Structure Database (LMSD)

Common Name
(5S,6R)-beta-carotene 5,6-epoxide
Systematic Name
5S,6R-epoxy-5,6-dihydro-β,β-carotene
Synonyms
  • (5S,6R)-beta-carotene 5,6-epoxide
LM ID
LMPR01070292
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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)
RVCRIPILOFSMFG-MLLMWRMGSA-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+/t39-,40+/m0/s1
SMILES (Click to copy)
C(=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)(C)CCCC=1C)\[C@]12O[C@@]1(C)CCCC2(C)C

Other Databases

CHEBI ID
35309
PubChem CID
9548874
Carotenoid ID
CA00398

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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