Galacardin A (CHEBI:211261)

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CHEBI:211261 - Galacardin A

ChEBI ID	CHEBI:211261
ChEBI Name	Galacardin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C101H121Cl2N9O46
Net Charge	0
Average Mass	2268.002
Monoisotopic Mass	2265.67827
SMILES	CNC(C(=O)NC1C(=O)NC(c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(N)C(O)C(C)O2)Oc2ccc(cc2)C1OC1OC(CO)C(O)C(O)C1O)c1ccc(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc1
InChI	InChI=1S/C101H121Cl2N9O46/c1-32-70(120)48(104)26-60(143-32)154-87-39-11-18-52(47(103)21-39)148-55-23-40-22-54(88(55)158-101-89(79(129)75(125)59(31-116)153-101)155-61-27-49(105)71(121)33(2)144-61)146-42-14-7-36(8-15-42)86(157-100-83(133)78(128)74(124)58(30-115)152-100)68(111-90(135)63(106-4)35-5-12-43(13-6-35)147-97-84(134)80(130)85(34(3)145-97)156-99-82(132)77(127)73(123)57(29-114)151-99)94(139)108-65(38-10-17-53(46(102)20-38)149-98-81(131)76(126)72(122)56(28-113)150-98)91(136)109-66(40)93(138)107-64-37-9-16-50(118)44(19-37)62-45(24-41(117)25-51(62)119)67(96(141)142)110-95(140)69(87)112-92(64)137/h5-25,32-34,48-49,56-61,63-87,89,97-101,106,113-134H,26-31,104-105H2,1-4H3,(H,107,138)(H,108,139)(H,109,136)(H,110,140)(H,111,135)(H,112,137)(H,141,142)
InChIKey	VZHGBVYVAUUUAQ-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Saccharothrix (ncbitaxon:2071)	-	PubMed (1577657)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Galacardin A (CHEBI:211261) is a oligopeptide (CHEBI:25676)

IUPAC Name
2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-[3-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-19-[[2-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[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

2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-[3-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-19-[[2-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[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
17288100	ChemSpider