Structure Database (LMSD)

HO OH O OH
Common Name
4-Keto-4'-hydroxyalloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070077
Formula
C40H50O4
Exact Mass
Calculate m/z
594.37091
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)
LXUQYKJMQWQSFH-XZLXBTOFSA-N
InChi (Click to copy)
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1
SMILES (Click to copy)
C(=C(/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)/C

References

Other Databases

CHEBI ID
185779
LIPIDBANK ID
VCA0075
PubChem CID
14408315
Carotenoid ID
CA00494

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 674.04
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.45
Molar Refractivity 184.76

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Created at
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Updated at
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