Structure Database (LMSD)

Common Name
Isoagelaxanthin A
Systematic Name
β,chi-Caroten-3-ol
Synonyms
LM ID
LMPR01070993
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
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
unclassified Acanthella (in: sponges) (#2688216)
Demospongiae (#6042)
The structure of isoagelaxanthin a in sea sponge Acanthella vulgata,
NIPPON SUISAN GAKKAISHI, 1982

String Representations

InChiKey (Click to copy)
NESMADWTULLJTN-XCPXDVNQSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-26,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C(=C/C1C(C)(C)CC(O)CC=1C)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=CC=C(C)C(C)=C1C

Other Databases

PubChem CID
21773763
Carotenoid ID
CA00729

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 639.41
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.42
Molar Refractivity 183.51

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022