Structure Database (LMSD)

Common Name
Beta-carotene
Systematic Name
Synonyms
LM ID
LMPR01070001
Formula
C40H56
Exact Mass
Calculate m/z
536.4382
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)
OENHQHLEOONYIE-JLTXGRSLSA-N
InChi (Click to copy)
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
C1[C@@](C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2[C@](C)(C)CCCC=2C)=C(C)CC1

References

Other Databases

Wikipedia
Beta-carotene
KEGG ID
C02094
HMDB ID
HMDB0000561
CHEBI ID
17579
LIPIDBANK ID
VCA0001
PubChem CID
5280489
SwissLipids ID
SLM:000000432
Cayman ID
16837
Carotenoid ID
CA00309
PDB ID
BCR

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 646.80
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.61
Molar Refractivity 181.39

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Created at
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Updated at
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