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Summary Geometry Related PDB entries

NNM

Summary

Name:	(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate
Formula:	C40 H69 O4 P
Formal charge:	0
Formula weight:	644.947 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate
OpenEye OEToolkits	2.0.7	[(3~{R})-3,31-dimethyl-7,11,15,19,23,27-hexamethylidene-dotriacont-31-enyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCCC(=C)/CCC\C(=C)CCC/C(CCC\C(=C)CCC/C(CCC\C(=C)CCC\C(=C)C)=C)=C)(CCOP(O)(O)=O)C
InChI	InChI	1.03	InChI=1S/C40H69O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h40H,1,3-8,10-32H2,2,9H3,(H2,41,42,43)/t40-/m1/s1
InChIKey	InChI	1.03	CTKMEBTWSXRRSJ-RRHRGVEJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O
SMILES	CACTVS	3.385	C[CH](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)C)CCOP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)C)CCOP(=O)(O)O

223532

PDB entries from 2024-08-07

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