Structure Database (LMSD)

Common Name
Amarouciaxanthin A
Systematic Name
(3S,5R,6R,6'S)-3,5,6'-Trihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-β,ε-carotene-3',8'-dione
Synonyms
LM ID
LMPR01070078
Formula
C40H54O5
Exact Mass
Calculate m/z
614.397126
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

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

String Representations

InChiKey (Click to copy)
NBAOGGCOLYTLDU-VCQLRNSESA-N
InChi (Click to copy)
InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,34-,39+,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(=O)C[C@@]2(O)C(C)=CC(=O)CC2(C)C)\C)/C)[C@@](O)(C)C[C@@H](O)CC1(C)C

Other Databases

LIPIDBANK ID
VCA0076
PubChem CID
16061220
Carotenoid ID
CA00649

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 688.11
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 8.95
Molar Refractivity 186.96

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Created at
-
Updated at
26th Dec 2021