A-54145 F (CHEBI:220165)

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CHEBI:220165 - A-54145 F

ChEBI ID	CHEBI:220165
ChEBI Name	A-54145 F
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C71H107N17O27
Net Charge	0
Average Mass	1630.729
Monoisotopic Mass	1629.75223
SMILES	CO[C@@H](C(=O)O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)CCCCCCC(C)C)[C@@H](O)C(N)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O
InChI	InChI=1S/C71H107N17O27/c1-33(2)17-11-9-10-12-21-47(90)78-43(27-37-30-75-39-19-14-13-18-38(37)39)64(105)81-42(23-25-51(95)96)63(104)86-55(57(99)59(74)100)68(109)85-54-36(6)115-71(113)53(34(3)4)84-62(103)41(22-24-50(93)94)82-65(106)44(28-46(73)89)79-48(91)31-76-67(108)56(58(114-8)70(111)112)87-61(102)40(20-15-16-26-72)80-66(107)45(29-52(97)98)83-60(101)35(5)77-49(92)32-88(7)69(54)110/h13-14,18-19,30,33-36,40-45,53-58,75,99H,9-12,15-17,20-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,100)(H,76,108)(H,77,92)(H,78,90)(H,79,91)(H,80,107)(H,81,105)(H,82,106)(H,83,101)(H,84,103)(H,85,109)(H,86,104)(H,87,102)(H,93,94)(H,95,96)(H,97,98)(H,111,112)/t35-,36+,40+,41-,42+,43-,44+,45-,53-,54-,55-,56-,57+,58+/m0/s1
InChIKey	AOLCXKLFRNFESX-VIPSXSIDSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces fradiae (ncbitaxon:1906)	-	PubMed (2380107)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	A-54145 F (CHEBI:220165) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid

IUPAC Name

(4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78438729	ChemSpider