Structure Database (LMSD)

Common Name
13Z-beta,beta-Carotene-3R,3R'-diol
Systematic Name
13Z-β,β-Carotene-3R,3R'-diol
Synonyms
  • (3R,3'R,13-cis)-b,b-Carotene-3,3'-diol
LM ID
LMPR01070288
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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)
JKQXZKUSFCKOGQ-RFVVUROPSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
SMILES (Click to copy)
C1[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\C2[C@](C)(C)C[C@H](O)CC=2C)=C(C)C[C@H]1O

References

Other Databases

HMDB ID
HMDB03112
CHEBI ID
176075
PubChem CID
21769060

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
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

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Created at
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Updated at
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