Helvecardin A (CHEBI:221521)

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CHEBI:221521 - Helvecardin A

ChEBI ID	CHEBI:221521
ChEBI Name	Helvecardin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C90H103Cl2N9O36
Net Charge	0
Average Mass	1957.747
Monoisotopic Mass	1955.58828
SMILES	CN[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(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(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)cc1
InChI	InChI=1S/C90H103Cl2N9O36/c1-31-67(108)47(93)27-57(126-31)134-77-38-12-19-52(46(92)22-38)131-54-24-39-23-53(78(54)137-90-80(74(115)71(112)56(30-103)133-90)135-58-28-48(94)68(109)32(2)127-58)129-41-15-8-35(9-16-41)76(136-88-75(116)72(113)70(111)55(29-102)132-88)65(100-81(117)60(95-4)34-6-13-42(14-7-34)130-89-79(125-5)73(114)69(110)33(3)128-89)85(121)97-62(37-11-18-50(106)45(91)21-37)82(118)98-63(39)84(120)96-61-36-10-17-49(105)43(20-36)59-44(25-40(104)26-51(59)107)64(87(123)124)99-86(122)66(77)101-83(61)119/h6-26,31-33,47-48,55-58,60-77,79-80,88-90,95,102-116H,27-30,93-94H2,1-5H3,(H,96,120)(H,97,121)(H,98,118)(H,99,122)(H,100,117)(H,101,119)(H,123,124)/t31-,32-,33-,47-,48-,55+,56-,57+,58-,60-,61-,62+,63-,64?,65+,66+,67+,68+,69-,70+,71-,72-,73+,74-,75+,76+,77-,79+,80-,88+,89+,90-/m1/s1
InChIKey	ZVRVZYXIMVTOQM-OAWIYRIWSA-N

Species of Metabolite	Component	Source	Comments
Pseudonocardia (ncbitaxon:1847)	-	PubMed (2026551)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Helvecardin A (CHEBI:221521) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2R,18S,19S,22S,25R,28R)-2-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2R,3R,4R,5S,6R)-3-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[(2R)-2-[4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid

IUPAC Name

(1S,2R,18S,19S,22S,25R,28R)-2-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2R,3R,4R,5S,6R)-3-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[(2R)-2-[4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid

Manual Xrefs	Databases
78442925	ChemSpider