[(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate (CHEBI:199645)

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CHEBI:199645 - [(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate

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ChEBI ID	CHEBI:199645
ChEBI Name	[(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C42H60O12
Net Charge	0
Average Mass	756.930
Monoisotopic Mass	756.40848
SMILES	C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C(OC(=O)C(C)C)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=CC(C(=O)O3)[C@]45O)O2)[C@H](O)C(OC(=O)C(C)C)[C@@H]1C
InChI	InChI=1S/C42H60O12/c1-11-23(6)34-27(10)35(52-39(46)22(4)5)36(44)41(54-34)19-30-18-29(53-41)16-15-25(8)33(51-38(45)21(2)3)24(7)13-12-14-28-20-49-37-32(43)26(9)17-31(40(47)50-30)42(28,37)48/h11-15,17,21-22,24,27,29-37,43-44,48H,16,18-20H2,1-10H3/b13-12+,23-11+,25-15+,28-14-/t24-,27+,29+,30-,31?,32+,33?,34+,35?,36+,37+,41-,42+/m0/s1
InChIKey	ZTHCHEYYZNTCSW-ZVYVUNQKSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (1624368)

Roles Classification

Biological Role:

bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria.

ChEBI Ontology

Outgoing Relation(s)
	[(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate (CHEBI:199645) is a milbemycin (CHEBI:50345)

IUPAC Name
[(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate

Manual Xrefs	Databases
4945420	ChemSpider