Structure Database (LMSD)

Common Name
Erythroxanthin sulfate
Systematic Name
Synonyms
LM ID
LMPR01070147
Formula
Exact Mass
Calculate m/z
678.359027
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erythrobacter longus (#1044)
Alphaproteobacteria (#28211)
Carotenoid sulphates from the aerobic photosynthetic bacterium, Erythrobacter longus,
Phytochemistry, 1991

String Representations

InChiKey (Click to copy)
BHOZZNYCHNQZFX-DKRKRNALSA-N
InChi (Click to copy)
InChI=1S/C40H54O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
SMILES (Click to copy)
C1(=C(C)C(=O)[C@@H](OS(O)(=O)=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=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C

Other Databases

CHEBI ID
LIPIDBANK ID
VCA1065
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 724.20
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.63
Molar Refractivity 197.81

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Created at
-
Updated at
17th Dec 2021