Structure Database (LMSD)

Common Name
Beta-isorenieratane
Systematic Name
β,phi-Carotene
Synonyms
LM ID
LMPR01070286
Formula
Exact Mass
Calculate m/z
552.5634
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chlorobiaceae (#191412)
Chlorobiia (#191410)
Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments,
Tetrahedron Letts, 1997

String Representations

InChiKey (Click to copy)
AMFUQTIHCWTHLE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C40H72/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h25-26,30-33,36,39H,11-24,27-29H2,1-10H3
SMILES (Click to copy)
C1(CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC2C(C)=C(C)C=CC=2C)C(C)CCCC1(C)C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 657.02
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 13.23
Molar Refractivity 181.32

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Created at
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Updated at
22nd Mar 2024