Structure Database (LMSD)

Common Name
3,4-Dihydroxy-beta-carotene
Systematic Name
β,β-Carotene-3,4-diol
Synonyms
LM ID
LMPR01070644
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Eudiaptomus (#251516)
Hexanauplia (#72037)
Carotenoids in Eudiaptomus amblyodon marenz (crustacea) during ontogenetic development,
Comparative Biochemistry and Physiology, 1975

String Representations

InChiKey (Click to copy)
HUWBPNLKFSPUNU-GVVOHZSFSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37-38,41-42H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+
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)CCCC2(C)C)=C(C)C(O)C1O

Other Databases

PubChem CID
87443464
Carotenoid ID
CA00375

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.12
Molar Refractivity 185.20

Admin

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