Structure Database (LMSD)

O
Common Name
beta-Apo-2'-carotenal
Systematic Name
3',4'-Didehydro-2'-apo-β,psi-caroten-2'-al
Synonyms
LM ID
LMPR01070593
Formula
C37H48O
Exact Mass
Calculate m/z
508.370515
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
BHSZYKGHISLXHM-NXQDGPRDSA-N
InChi (Click to copy)
InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9+,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O)=C(C)CC1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aplysia depilans (#76186)
Gastropoda (#6448)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
139583779
Carotenoid ID
CA00292

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 610.77
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 10.78
Molar Refractivity 170.02

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021