Structure Database (LMSD)

Common Name
4-Hydroxymytiloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070067
Formula
C40H54O5
Exact Mass
Calculate m/z
614.397125
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)
GOBUFJJNJJSVFH-ZDQLUEJSSA-N
InChi (Click to copy)
InChI=1S/C40H54O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37-,40-/m0/s1
SMILES (Click to copy)
C1(C)(C)C(C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C([C@]2(C)C[C@@H](O)CC2(C)C)=O)=C(C)[C@H](O)[C@@H](O)C1

Other Databases

LIPIDBANK ID
VCA0065
PubChem CID
14408307
Carotenoid ID
CA00750

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 688.11
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 8.97
Molar Refractivity 187.72

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Created at
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Updated at
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