Corpeptin B (CHEBI:219667)

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CHEBI:219667 - Corpeptin B

ChEBI ID	CHEBI:219667
ChEBI Name	Corpeptin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C98H161N23O27
Net Charge	0
Average Mass	2093.500
Monoisotopic Mass	2092.19323
SMILES	C=C(N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CCO)N=C(O)/C(=C/C)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@@H]1CCCN1C(=O)/C(=C/C)N=C(O)CC(O)C/C=C\CCCC)C(C)C)C(C)C)C(C)C)[C@H](C)CC)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=N/C(=C\C)C(O)=N[C@@H]1C(O)=N[C@@H](C)C(O)=N[C@@H](CCN)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)C(C)C
InChI	InChI=1S/C98H161N23O27/c1-26-32-33-34-35-37-61(124)44-69(125)108-64(31-6)97(146)121-42-36-38-68(121)90(139)105-55(20)80(129)101-54(19)79(128)104-59(24)84(133)115-72(48(11)12)93(142)117-71(47(9)10)92(141)109-62(29-4)85(134)112-66(40-43-122)88(137)116-73(49(13)14)94(143)118-74(50(15)27-2)95(144)106-56(21)81(130)102-52(17)77(126)100-53(18)78(127)103-58(23)83(132)114-70(46(7)8)91(140)110-63(30-5)86(135)120-76-60(25)148-98(147)75(51(16)28-3)119-89(138)67(45-123)113-87(136)65(39-41-99)111-82(131)57(22)107-96(76)145/h29-31,34-35,46-55,57-61,65-68,70-76,122-124H,21,26-28,32-33,36-45,99H2,1-20,22-25H3,(H,100,126)(H,101,129)(H,102,130)(H,103,127)(H,104,128)(H,105,139)(H,106,144)(H,107,145)(H,108,125)(H,109,141)(H,110,140)(H,111,131)(H,112,134)(H,113,136)(H,114,132)(H,115,133)(H,116,137)(H,117,142)(H,118,143)(H,119,138)(H,120,135)/b35-34-,62-29-,63-30-,64-31-/t50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61?,65+,66+,67+,68+,70+,71+,72+,73+,74+,75+,76+/m1/s1
InChIKey	GKFSXZMXKLOLNR-YOAJQWAZSA-N

Species of Metabolite	Component	Source	Comments
Pseudomonas corrugata (ncbitaxon:47879)	-	DOI (10.1016/S0014-5793(98)00933-8)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Corpeptin B (CHEBI:219667) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2S)-N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(Z)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[3-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(Z)-1-[[(3S,6S,9S,12S,15S,16S)-9-(2-aminoethyl)-3-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetrazacyclohexadeca-4,7,10,13-tetraen-15-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-hydroxyprop-1-en-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxybutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]-1-[(Z)-2-[[(Z)-1,3-dihydroxydec-5-enylidene]amino]but-2-enoyl]pyrrolidine-2-carboximidic acid

IUPAC Name

(2S)-N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(Z)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[3-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(Z)-1-[[(3S,6S,9S,12S,15S,16S)-9-(2-aminoethyl)-3-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetrazacyclohexadeca-4,7,10,13-tetraen-15-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-hydroxyprop-1-en-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxybutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]-1-[(Z)-2-[[(Z)-1,3-dihydroxydec-5-enylidene]amino]but-2-enoyl]pyrrolidine-2-carboximidic acid

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