JBIR-139 (CHEBI:210823)

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CHEBI:210823 - JBIR-139

ChEBI ID	CHEBI:210823
ChEBI Name	JBIR-139
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C85H145NO36
Net Charge	0
Average Mass	1757.066
Monoisotopic Mass	1755.95463
SMILES	CCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1CC=CC=CC(O)CC(O)C(C)C(O)CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)CC=CC=CC(=O)O1)O2
InChI	InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/t38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,50?,51?,52?,53+,54?,55?,56-,57?,58?,59?,60+,61?,62?,63?,64-,66+,67+,68+,69-,70?,71?,72-,73-,74-,75+,76-,77+,78-,79+,80-,81?,82-,83+,84+,85?/m1/s1
InChIKey	NZFSPTVIJKCDEB-FPUUSJGGSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (23039861)

ChEBI Ontology

Outgoing Relation(s)
	JBIR-139 (CHEBI:210823) is a N-acyl-hexosamine (CHEBI:21656)

IUPAC Name
N-[(2R,3R,4R,5R,6R)-2-[[15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

IUPAC Name

N-[(2R,3R,4R,5R,6R)-2-[[15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide