PM100117 (CHEBI:218349)

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CHEBI:218349 - PM100117

ChEBI ID	CHEBI:218349
ChEBI Name	PM100117
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C82H130O29
Net Charge	0
Average Mass	1579.913
Monoisotopic Mass	1578.86978
SMILES	CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2C[C@H](O)[C@H](OC(=O)[C@H](C)[C@H](O[C@H]3CC[C@H](O)[C@H](C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)[C@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C\C[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@@]2(O)C[C@@H](O)C[C@@H](C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)/C=C\[C@@H]1C)O2
InChI	InChI=1S/C82H130O29/c1-13-66(106-70-40-81(12,101)79(50(11)105-70)109-69-38-65(93)77(49(10)104-69)110-80(100)47(8)76(108-68-30-29-63(91)48(9)103-68)51-25-28-61-62(32-51)64(92)31-43(4)71(61)95)44(5)73(97)45(6)74(98)46(7)75-42(3)24-27-53(84)18-15-20-56(87)34-57(88)35-58(89)36-60-37-59(90)39-82(102,111-60)78(99)72(96)41(2)23-26-52(83)17-14-19-54(85)33-55(86)21-16-22-67(94)107-75/h16,22,24-25,27-28,31-32,41-42,44-50,52-60,63,65-66,68-70,72-77,79,83-91,93,96-98,101-102H,13-15,17-21,23,26,29-30,33-40H2,1-12H3/b22-16-,27-24-/t41-,42+,44+,45-,46+,47-,48+,49+,50+,52-,53+,54-,55+,56-,57-,58+,59+,60-,63+,65+,66+,68+,69+,70+,72+,73+,74+,75+,76+,77-,79-,81-,82-/m1/s1
InChIKey	QKRFXXPHLFAKMN-QMKBJAQVSA-N

Species of Metabolite	Component	Source
Streptomyces (ncbitaxon:1883)
	-	PubMed (30806648)
	-	PubMed (26648119)

ChEBI Ontology

Outgoing Relation(s)
	PM100117 (CHEBI:218349) is a macrolide (CHEBI:25106)

IUPAC Names
[(2S,3S,4S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,21S,23R,27R,30R,31S,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] (2R,3S)-3-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
[6-[6-[8-(3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

IUPAC Names

[(2S,3S,4S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,21S,23R,27R,30R,31S,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] (2R,3S)-3-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

[6-[6-[8-(3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

Manual Xrefs	Databases
71592653	ChemSpider