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CHEBI:218749 - Sphaericin

ChEBI IDCHEBI:218749
ChEBI NameSphaericin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC110H146N24O22
Net Charge0
Average Mass2156.524
Monoisotopic Mass2155.10435
SMILESCC[C@@H](C)[C@H](NC(=O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)CNC(=O)[C@H](CO)NC(=O)C1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC2C(=O)N[C@@H]([C@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N[C@@H]([C@H](C)CC)C(=O)N1)C(=O)O
InChIInChI=1S/C110H146N24O22/c1-9-61(6)92-104(150)119-58-91(140)121-80(51-67-54-115-74-31-19-16-28-71(67)74)99(145)126-81(52-68-55-116-75-32-20-17-29-72(68)75)100(146)129-93(62(7)10-2)105(151)123-76(41-42-88(137)117-56-89(138)122-82(47-60(4)5)107(153)133-45-23-35-86(133)102(148)130-92)96(142)124-77(33-21-43-113-110(111)112)106(152)132-44-22-34-85(132)101(147)128-84(59-135)95(141)118-57-90(139)120-79(50-66-53-114-73-30-18-15-27-70(66)73)98(144)125-78(48-65-37-39-69(136)40-38-65)97(143)127-83(49-64-25-13-12-14-26-64)108(154)134-46-24-36-87(134)103(149)131-94(109(155)156)63(8)11-3/h12-20,25-32,37-40,53-55,60-63,76-87,92-94,114-116,135-136H,9-11,21-24,33-36,41-52,56-59H2,1-8H3,(H,117,137)(H,118,141)(H,119,150)(H,120,139)(H,121,140)(H,122,138)(H,123,151)(H,124,142)(H,125,144)(H,126,145)(H,127,143)(H,128,147)(H,129,146)(H,130,148)(H,131,149)(H,155,156)(H4,111,112,113)/t61-,62-,63-,76-,77+,78-,79+,80+,81-,82+,83+,84+,85?,86?,87?,92+,93+,94+/m1/s1
InChIKeyLWGFCRLDHIFNQK-OTDJLLNESA-N
Species of MetaboliteComponentSourceComments
Planomonosporaspeciesaerica (ncbitaxon:161355) - DOI (10.1002/ejoc.201601334)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sphaericin (CHEBI:218749) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S,3R)-2-[[[1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[[1-[(2S)-2-[[[(3S,11R,14S,17R,20S,26S)-14,26-bis[(2R)-butan-2-yl]-5,8,13,16,19,22,25,28-octahydroxy-17,20-bis(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2-oxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriaconta-4,7,12,15,18,21,24,27-octaen-11-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-3-methylpentanoic acid