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CHEBI:219277 - Pinensin A

ChEBI IDCHEBI:219277
ChEBI NamePinensin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC93H137N27O28S2
Net Charge0
Average Mass2145.414
Monoisotopic Mass2143.95678
SMILESC/C=C1\NC(=O)/C(=C/C)NC(=O)[C@@H]2CS[C@@H](C)[C@@H](NC(=O)[C@H](Cc3cncn3)NC(=O)/C(=C/C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)Cc3cncn3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc3cncn3)C(=O)N[C@@H](CC(C)C)C(=O)N2)[C@@H](C)SC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/m0/s1
InChIKeyXTTVRTRTRBWWOP-SKCHWBJJSA-N
Species of MetaboliteComponentSourceComments
Chitinophaga pinensis (ncbitaxon:79329) - PubMed (26211520)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pinensin A (CHEBI:219277) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[[(2S)-2-[[(Z)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-di(ethylidene)-7-(1H-imidazol-5-ylmethyl)-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-47-propan-2-yl-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecazabicyclo[20.18.12]dopentacontane-26-carbonyl]amino]propanoic acid
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