A-54145 D (CHEBI:220154)

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CHEBI:220154 - A-54145 D

ChEBI ID	CHEBI:220154
ChEBI Name	A-54145 D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C73H111N17O27
Net Charge	0
Average Mass	1658.783
Monoisotopic Mass	1657.78353
SMILES	CCC(C)CCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](OC)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)[C@@H](O)C(N)=O
InChI	InChI=1S/C73H111N17O27/c1-9-35(3)19-13-11-12-14-23-49(92)80-45(29-39-32-77-41-21-16-15-20-40(39)41)66(107)83-44(25-27-53(97)98)65(106)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(36(4)10-2)86-64(105)43(24-26-52(95)96)84-67(108)46(30-48(75)91)81-50(93)33-78-69(110)58(60(116-8)72(113)114)89-63(104)42(22-17-18-28-74)82-68(109)47(31-54(99)100)85-62(103)37(5)79-51(94)34-90(7)71(56)112/h15-16,20-21,32,35-38,42-47,55-60,77,101H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,110)(H,79,94)(H,80,92)(H,81,93)(H,82,109)(H,83,107)(H,84,108)(H,85,103)(H,86,105)(H,87,111)(H,88,106)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35?,36-,37-,38+,42+,43-,44+,45-,46+,47-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKey	VUWZKXRXFYKBQS-JWVPKTLISA-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 D (CHEBI:220154) 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)-3-[(2S)-butan-2-yl]-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-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-methyldecanoylamino)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)-3-[(2S)-butan-2-yl]-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-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-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78438727	ChemSpider