Structure Database (LMSD)

Common Name
alpha-Citraurinol
Systematic Name
(3R,6R)-8'-Apo-epsilo,psi-carotene-3,8'-diol
Synonyms
LM ID
LMPR01070604
Formula
C30H42O2
Exact Mass
Calculate m/z
434.31848
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]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aplysia kurodai (#6501)
Gastropoda (#6448)
A new apocarotenoid from the sea hare Aplysia kurodai,
Comp Biochem Physiol B, 1990

String Representations

InChiKey (Click to copy)
NAYOIRJPBVKAOP-IZBCYEQHSA-N
InChi (Click to copy)
InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-20,28-29,31-32H,21-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-,29-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CO)C(C)=C[C@@H]1O

Other Databases

PubChem CID
14656535
Carotenoid ID
CA00873

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 509.02
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.91
Molar Refractivity 141.33

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021