Structure Database (LMSD)

Common Name
beta-Cryptoxanthin
Systematic Name
Synonyms
LM ID
LMPR01070269
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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)
DMASLKHVQRHNES-FKKUPVFPSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/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(\C)/C=C/C2=C(C)CCCC2(C)C)=C(C)C[C@@H](O)CC1(C)C

References

Other Databases

Wikipedia
Cryptoxanthin
KEGG ID
C08591
HMDB ID
HMDB02268
CHEBI ID
10362
PubChem CID
5281235
Carotenoid ID
CA00322
PDB ID
RRX

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 655.59
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.86
Molar Refractivity 183.29

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Created at
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Updated at
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