YML

[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

Created:	2006-06-26
Last modified:	2024-09-27

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1 entries where YML is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	5
Bond Count	39
Aromatic Bond Count	0

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Chemical Component Summary
Name	[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)	[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxo-octyl]phosphinic acid
Formula	C₁₁ H₂₃ O₅ P
Molecular Weight	266.271
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O
SMILES	CACTVS	3.341	C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[PH](O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO
Canonical SMILES	CACTVS	3.341	C[C@@H](CO)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C[P@@H](O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)O)O)CO
InChI	InChI	1.03	InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
InChIKey	InChI	1.03	OMENZZONRIXNPG-HJGDQZAQSA-N

Drug Info: DrugBank

DrugBank ID	DB08759
Name	[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
Groups	experimental
Synonyms	[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Type I polyketide synthase PikAIV	MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGI...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682