Structure Database (LMSD)

Common Name
3,4,4'-Trihydroxy-beta-carotene
Systematic Name
β,β-Carotene-3,4,4'-tiol
Synonyms
LM ID
LMPR01070655
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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
Adonis annua (#212759)
Magnoliopsida (#3398)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
QVNQFJIECFQSPV-ROKXECAJSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,36-38,41-43H,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)C(O)CCC2(C)C)=C(C)C(O)C1O

Other Databases

PubChem CID
87443236
Carotenoid ID
CA00378

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