Structure database (LMSD)

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LM IDLMPR01070051
Common Name7,8-Didehydroastaxanthin
Systematic Name-
Synonyms-
Exact Mass
594.3709 (neutral)    Calculate m/z:
FormulaC40H50O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0049
PubChem CID6443726
InChIKeyBZQRJBLJDFPOBX-AKKQMVQHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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+,30-2
0+/t35-,36-/m0/s1
SMILESC1C(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
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings2Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
674.04Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP8.93Molar
Refractivity
184.61