Actinoidin A2 (CHEBI:222341)

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CHEBI:222341 - Actinoidin A2

ChEBI ID	CHEBI:222341
ChEBI Name	Actinoidin A2
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C84H93ClN8O33
Net Charge	0
Average Mass	1778.144
Monoisotopic Mass	1776.55336
SMILES	CO[C@H]1[C@H](C)O[C@H](O[C@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)Oc3ccc(cc3)[C@@H](O)[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]4C(=O)N[C@@H]3C(=O)NC2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)C[C@@H]1N
InChI	InChI=1S/C84H93ClN8O33/c1-31-62(99)66(103)69(106)82(118-31)126-74-68(105)65(102)53(30-95)123-84(74)125-73-50-24-38-25-51(73)120-48-20-14-37(23-44(48)85)72(124-54-28-45(86)71(116-3)32(2)117-54)61-80(113)91-59(81(114)115)43-26-40(97)27-49(121-83-70(107)67(104)64(101)52(29-94)122-83)55(43)42-22-36(13-19-47(42)98)57(77(110)93-61)90-78(111)58(38)89-75(108)46(21-33-7-5-4-6-8-33)88-79(112)60(63(100)35-11-17-41(119-50)18-12-35)92-76(109)56(87)34-9-15-39(96)16-10-34/h4-20,22-27,31-32,45-46,52-54,56-72,74,82-84,94-107H,21,28-30,86-87H2,1-3H3,(H,88,112)(H,89,108)(H,90,111)(H,91,113)(H,92,109)(H,93,110)(H,114,115)/t31-,32+,45+,46+,52-,53+,54-,56+,57+,58-,59+,60-,61?,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+,74-,82+,83+,84+/m1/s1
InChIKey	GLOPOTSIJYIVFQ-PJXXSDKKSA-N

Species of Metabolite	Component	Source	Comments
Nocardia (ncbitaxon:1817)	-	PubMed (3570965)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Actinoidin A2 (CHEBI:222341) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(2S,18R,19R,22S,25R,28S,40S)-19-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2S,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-48-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6R)-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

(2S,18R,19R,22S,25R,28S,40S)-19-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2S,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-48-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6R)-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

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78443000	ChemSpider