{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid (CHEBI:185425)

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CHEBI:185425 - {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

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ChEBI ID	CHEBI:185425
ChEBI Name	{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C45H84O16P2
Net Charge	0
Average Mass	943.099
Monoisotopic Mass	942.52346
SMILES	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
InChI	InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12-,20-18-/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey	OUZMDNVZLWWNFQ-PTJRJSBNSA-N

Species of Metabolite	Component	Source	Comments
Bos taurus (ncbitaxon:9913)	spermatozoon (BTO:0001277)	MetaboLights (MTBLS1071)	Strain: Holstein [LBO:0000132]

ChEBI Ontology

Outgoing Relation(s)
	{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid (CHEBI:185425) is a glycerophosphoinositol phosphate (CHEBI:35771)

IUPAC Name
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

Manual Xrefs	Databases
24767832	ChemSpider
HMDB0009951	HMDB
C00626	KEGG COMPOUND