Avoparcin beta (CHEBI:221108)

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CHEBI:221108 - Avoparcin beta

ChEBI ID	CHEBI:221108
ChEBI Name	Avoparcin beta
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C83H93N9O31
Net Charge	0
Average Mass	1712.689
Monoisotopic Mass	1711.59775
SMILES	CN[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@@H](N)[C@@H](O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2)[C@H]1O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChI	InChI=1S/C83H93N9O31/c1-31-64(98)47(84)28-54(114-31)121-72-37-11-20-43(21-12-37)118-52-25-39-24-51(73(52)123-83-74(70(104)68(102)53(30-93)120-83)122-55-29-48(85)65(99)32(2)115-55)117-42-18-9-36(10-19-42)67(101)62(91-75(106)57(86-4)34-7-16-44(17-8-34)119-82-71(105)69(103)66(100)33(3)116-82)79(110)87-58(35-5-14-40(94)15-6-35)76(107)89-60(39)78(109)88-59-38-13-22-49(96)45(23-38)56-46(26-41(95)27-50(56)97)61(81(112)113)90-80(111)63(72)92-77(59)108/h5-27,31-33,47-48,53-55,57-72,74,82-83,86,93-105H,28-30,84-85H2,1-4H3,(H,87,110)(H,88,109)(H,89,107)(H,90,111)(H,91,106)(H,92,108)(H,112,113)/t31-,32-,33-,47+,48+,53+,54-,55-,57+,58-,59+,60+,61-,62+,63-,64-,65-,66-,67+,68+,69+,70-,71+,72+,74?,82-,83-/m0/s1
InChIKey	IHNCVHZLXHJWEX-ASVJQQNWSA-N

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Avoparcin beta (CHEBI:221108) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2S,4S,5S,6R)-3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-22-(4-hydroxyphenyl)-19-[[(2R)-2-(methylamino)-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid

IUPAC Name

(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2S,4S,5S,6R)-3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-22-(4-hydroxyphenyl)-19-[[(2R)-2-(methylamino)-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid