Structure Database (LMSD)

O OH OH HO
Common Name
Prasinoxanthin
Systematic Name
Synonyms
LM ID
LMPR01070200
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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)
WOJYJHBMWRNRJG-DTJZQRCSSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-23,34-36,41-42,44H,6,24-27H2,1-5,7-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t34-,35+,36-,40-/m0/s1
SMILES (Click to copy)
[C@]1(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(C)=C[C@H](O)C[C@@]2(C)C)(O)[C@](C)(C)C[C@H](O)CC1=C

References

Other Databases

LIPIDBANK ID
VCA1118
PubChem CID
15223585
Carotenoid ID
CA00701

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 681.96
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.64
Molar Refractivity 187.51

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Created at
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Updated at
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