RRX

(3R)-beta,beta-caroten-3-ol

Created: 2014-05-01
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count97
Chiral Atom Count1
Bond Count98
Aromatic Bond Count0
2D diagram of RRX
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Chemical Component Summary

Name(3R)-beta,beta-caroten-3-ol
Synonymsbeta-Cryptoxanthin
Systematic Name (OpenEye OEToolkits)(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
FormulaC40 H56 O
Molecular Weight552.872
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)C2)C
SMILESCACTVS3.385CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C
SMILESOpenEye OEToolkits1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
Canonical SMILESCACTVS3.385 CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=C(C(CCC1)(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@H](CC2(C)C)O)C)/C)/C
InChIInChI1.03 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
InChIKeyInChI1.03 DMASLKHVQRHNES-FKKUPVFPSA-N

Drug Info: DrugBank

DrugBank IDDB15914 
NameCryptoxanthin
Groups experimental
Synonyms
  • Cryptoxanthin
  • Cryptoxanthol
  • Kryptoxanthin
  • beta-Cryptoxanthin
  • Neocryptoxanthin
Categories
  • Alkenes
  • Biological Factors
  • Carotenoids
  • Cryptoxanthins
  • Cyclohexanes
CAS number472-70-8

Related Resource References

Resource NameReference
PubChem 5281235
ChEBI CHEBI:10362