Subterisin (CHEBI:217681)

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CHEBI:217681 - Subterisin

ChEBI ID	CHEBI:217681
ChEBI Name	Subterisin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C78H121N21O22
Net Charge	0
Average Mass	1704.951
Monoisotopic Mass	1703.89950
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)O)C(C)C)NC1=O
InChI	InChI=1S/C78H121N21O22/c1-10-43(8)64-75(119)91-48(25-27-57(101)83-38-60(104)97-29-17-23-55(97)77(121)99-31-16-22-54(99)72(116)85-36-58(102)88-51(35-61(105)106)71(115)90-46(69(113)96-64)20-14-28-82-78(80)81)67(111)92-50(34-45-18-12-11-13-19-45)66(110)84-37-59(103)95-63(42(6)7)74(118)93-49(32-40(2)3)70(114)87-44(9)65(109)89-47(24-26-56(79)100)68(112)94-52(33-41(4)5)76(120)98-30-15-21-53(98)73(117)86-39-62(107)108/h11-13,18-19,40-44,46-55,63-64H,10,14-17,20-39H2,1-9H3,(H2,79,100)(H,83,101)(H,84,110)(H,85,116)(H,86,117)(H,87,114)(H,88,102)(H,89,109)(H,90,115)(H,91,119)(H,92,111)(H,93,118)(H,94,112)(H,95,103)(H,96,113)(H,105,106)(H,107,108)(H4,80,81,82)/t43-,44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,63-,64-/m0/s1
InChIKey	FUHIJKMLJFMUPU-HYFOAOAQSA-N

Species of Metabolite	Component	Source	Comments
Sphingomonas (ncbitaxon:13687)	-	DOI (10.1016/j.tetlet.2017.07.064)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Subterisin (CHEBI:217681) is a peptide (CHEBI:16670)

IUPAC Name
2-[(3S,14S,17S,20S,23S,29S)-14-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-17-[(2S)-butan-2-yl]-20-[3-(diaminomethylideneamino)propyl]-2,8,11,16,19,22,25,28-octaoxo-1,7,10,15,18,21,24,27-octazatricyclo[27.3.0.03,7]dotriacontan-23-yl]acetic acid

IUPAC Name

2-[(3S,14S,17S,20S,23S,29S)-14-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-17-[(2S)-butan-2-yl]-20-[3-(diaminomethylideneamino)propyl]-2,8,11,16,19,22,25,28-octaoxo-1,7,10,15,18,21,24,27-octazatricyclo[27.3.0.03,7]dotriacontan-23-yl]acetic acid

Manual Xrefs	Databases
78439396	ChemSpider