Structure Database (LMSD)

Common Name
Luteoxanthin
Systematic Name
Synonyms
LM ID
LMPR01070301
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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)
YNNRPBRNWWIQPQ-MAAFUUECSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C1O[C@@]2(C)C(C(C)(C)C[C@H](O)C2)=C1

Other Databases

PubChem CID
12112747
Carotenoid ID
CA00419

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 662.52
Topological Polar Surface Area 64.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.69
Molar Refractivity 186.29

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Created at
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Updated at
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