Structure Database (LMSD)

Common Name
19'-Hexanoyloxyfucoxanthinol
Systematic Name
Synonyms
LM ID
LMPR01070057
Formula
C46H66O7
Exact Mass
Calculate m/z
730.480855
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
SRNKKOVWBXYHTK-LJEZUSKISA-N
InChi (Click to copy)
InChI=1S/C46H66O7/c1-11-12-13-24-41(50)52-32-36(25-26-40-42(5,6)27-37(47)29-44(40,9)51)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)39(49)31-46-43(7,8)28-38(48)30-45(46,10)53-46/h14-23,25,37-38,47-48,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,36-23-/t26?,37-,38-,44+,45+,46-/m0/s1
SMILES (Click to copy)
[C@@]12(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(CCCCC)=O)/C=C=C3[C@@](O)(C)C[C@@H](O)CC3(C)C)O[C@]1(C)C[C@@H](O)CC2(C)C

Other Databases

CHEBI ID
166682
LIPIDBANK ID
VCA0055
PubChem CID
14213172

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 3
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 799.77
Topological Polar Surface Area 116.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.94
Molar Refractivity 217.03

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Created at
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Updated at
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