Structure Database (LMSD)

HO OH OH
Common Name
3,4,3'-Trihydroxy-beta-carotene
Systematic Name
β,β-Carotene-3,4,3'-triol
Synonyms
LM ID
LMPR01070654
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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)
RNQDFWZVKBSPOZ-ROKXECAJSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
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/C2=C(C)CC(O)CC2(C)C)=C(C)C(O)C1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euchaeta (#117960)
Hexanauplia (#72037)
Carotenoids of temora turbinata, centropages furcatus, undinula vulgaris and euchaeta russelli,
Comparative Biochemistry and Physiology, 1982

Other Databases

PubChem CID
14409074
Carotenoid ID
CA00377

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.38
Molar Refractivity 187.10

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021