Structure Database (LMSD)

Common Name
(3S,5R,8R,3'R)-mutatoxanthin
Systematic Name
(3S,5R,8R,3'R)-5,8-epoxy-5,8-dihydro-β,β-carotene-3,3'-diol
Synonyms
LM ID
LMPR01070302
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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)
IFYMEZNJCAQUME-VBOJNSPJSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36-,40-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C2=C[C@@]([H])(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/C1=C(C)C[C@@H](O)CC1(C)C

Other Databases

PubChem CID
21765300
Carotenoid ID
CA00436

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 663.45
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.90
Molar Refractivity 185.74

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Created at
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Updated at
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