Structure Database (LMSD)

Common Name
(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al
Systematic Name
13-[(1S)-4S-hydroxy-2,2,6R-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,7,11-trimethyltrideca-2E,4E,6E,8E,10E,12E-hexaenal
Synonyms
LM ID
LMPR01070294
Formula
C25H34O3
Exact Mass
Calculate m/z
382.250795
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)
CAXVJDRXJFKYQP-LKODNMENSA-N
InChi (Click to copy)
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1
SMILES (Click to copy)
C(=O)/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C

Other Databases

KEGG ID
C14045
CHEBI ID
34597
PubChem CID
5282320
Carotenoid ID
CA00841

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 424.23
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.26
Molar Refractivity 117.53

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Updated at
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