XAT

(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL

Created:	2003-12-22
Last modified:	2020-06-05

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73 entries where XAT is found as a standalone ligand1 entries where XAT is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	100
Chiral Atom Count	6
Bond Count	103
Aromatic Bond Count	0

2D diagram of XAT

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Chemical Component Summary
Name	(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
Synonyms	VIOLAXANTHIN
Systematic Name (OpenEye OEToolkits)	(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Formula	C₄₀ H₅₆ O₄
Molecular Weight	600.87
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1CC(C)(C)C2(OC2(C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C34OC4(C)CC(O)CC3(C)C)C)C)C)C
SMILES	CACTVS	3.385	CC(=CC=CC=C(C)C=CC=C(C)C=C[C]12O[C]1(C)C[CH](O)CC2(C)C)C=CC=C(C)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C
SMILES	OpenEye OEToolkits	1.7.5	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
Canonical SMILES	CACTVS	3.385	CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.5	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
InChI	InChI	1.03	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
InChIKey	InChI	1.03	SZCBXWMUOPQSOX-WVJDLNGLSA-N

Drug Info: DrugBank

DrugBank ID	DB03460
Name	Violaxanthin
Groups	experimental
Synonyms	trans-violaxanthin zeaxanthin diepoxide all-trans-violaxanthin Violaxanthin
Categories	Alkenes Biological Factors Carotenoids Cyclohexanes Cyclohexenes Cycloparaffins Hydrocarbons, Acyclic Pigments, Biological Polyenes Terpenes
CAS number	126-29-4

Related Resource References

Resource Name	Reference
PubChem	448438
ChEBI	CHEBI:35288

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