Chemical Components in the PDB

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SPO : Summary

Code

SPO

One-letter code

X

Molecule name

SPHEROIDENE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3E,13cis)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene
OpenEye OEToolkits 1.5.0 (10E,18Z,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene

Formula

C41 H60 O

Formal charge

0

Molecular weight

568.914 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C(C\C=C\C(=C\C=C\C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)C)C)C)(C)C)C
SMILES CACTVS 3.341 COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C
Canonical SMILES CACTVS 3.341 COC(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)CC\C=C(/C)CCC=C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CCCC(=CCC/C(=C/C=CC(=CC=C\C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=CCC(C)(C)OC)C)/C)C)C

IUPAC InChI

InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22-,37-26+,38-27+,39-28+,40-31+

IUPAC InChI key

FJOCMTHZSURUFA-KXCOHNEYSA-N
SPO

wwPDB Information

Atom count

102 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned