0IE

Siphonaxanthin

Created: 2022-01-21
Last modified:  2022-11-23

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count3
Bond Count101
Aromatic Bond Count0
2D diagram of 0IE
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Chemical Component Summary

NameSiphonaxanthin
Systematic Name (OpenEye OEToolkits)(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]-1-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one
FormulaC40 H56 O4
Molecular Weight600.87
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC1=C(CC(=O)C(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C)C(C)(C)C[CH](O)C1
SMILESOpenEye OEToolkits2.0.7CC1=C(C(CC(C1)O)(C)C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CO
Canonical SMILESCACTVS3.385 CC1=C(CC(=O)/C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C)C(C)(C)C[C@H](O)C1
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/CO
InChIInChI1.03 InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1
InChIKeyInChI1.03 SUCKEYMKNGZJHK-ZARIWKGHSA-N

Related Resource References

Resource NameReference
PubChem 11204185