Structure Database (LMSD)

Common Name
7,8-Didehydroastaxanthin
Systematic Name
Synonyms
LM ID
LMPR01070051
Formula
C40H50O4
Exact Mass
Calculate m/z
594.37091
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
BZQRJBLJDFPOBX-AKKQMVQHSA-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/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
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)[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1O

Other Databases

CHEBI ID
166687
LIPIDBANK ID
VCA0049
PubChem CID
6443726
Carotenoid ID
CA00495

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 674.04
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.93
Molar Refractivity 184.61

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Created at
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Updated at
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