Structure Database (LMSD)

HO HO O O
Common Name
Amarouciaxanthin B
Systematic Name
(3R,6'S)-3,6'-Dihydroxy-7,8-didehydro-7',8'-dihydro-β,ε-carotene-3',8'-dione
Synonyms
  • Sidnyaxanthin
LM ID
LMPR01070079
Formula
C40H52O4
Exact Mass
Calculate m/z
596.38656
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

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

String Representations

InChiKey (Click to copy)
XUKJTNSSWNXSQU-OMEVNMJGSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/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/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)CC1(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@@]1(O)C(C)=CC(=O)CC1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aplidium pliciferum (#322837)
Ascidiacea (#7713)
Carotenoids of tunicates. III. The structural elucidation of two new marine carotenoids, amarouciaxanthin A and B.,
J Nat Prod, 1985
Pubmed ID: 3840198

Other Databases

LIPIDBANK ID
VCA0077
PubChem CID
16061221
Carotenoid ID
CA00646

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 676.68
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.15
Molar Refractivity 184.71

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Created at
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Updated at
26th Dec 2021