Chemical Components in the PDB

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SXN : Summary

Code

SXN

One-letter code

X

Molecule name

Salinixanthin

Synonyms

(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
OpenEye OEToolkits 1.7.6 [(2S,3S,4S,5R,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxidanyl-25-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 13-methyltetradecanoate

Formula

C61 H92 O9

Formal charge

0

Molecular weight

969.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C
SMILES CACTVS 3.370 CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)C
Canonical SMILES CACTVS 3.370 CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/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=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1=O)(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=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C

IUPAC InChI

InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56+,57-,58+,59-/m0/s1

IUPAC InChI key

BUNXUZXQWPTVHM-CRAPJSHNSA-N
SXN

wwPDB Information

Atom count

162 (70 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned