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CHEBI:215994 - Mycetohabin-16

ChEBI IDCHEBI:215994
ChEBI NameMycetohabin-16
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC72H111N21O23
Net Charge0
Average Mass1638.804
Monoisotopic Mass1637.81617
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)ONCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C72H111N21O23/c1-38(2)28-48(67(110)92-51(71(114)115)31-58(101)102)89-69(112)49(29-41-14-7-6-8-15-41)90-65(108)45(18-13-27-77-72(75)76)85-56(99)34-81-70(113)60(39(3)4)93-57(100)35-79-61(104)40(5)83-63(106)47-23-24-59(103)116-82-36-53(96)78-32-54(97)86-52(37-94)62(105)80-33-55(98)84-44(16-9-11-25-73)64(107)91-50(30-42-19-21-43(95)22-20-42)68(111)87-46(66(109)88-47)17-10-12-26-74/h6-8,14-15,19-22,38-40,44-52,60,82,94-95H,9-13,16-18,23-37,73-74H2,1-5H3,(H,78,96)(H,79,104)(H,80,105)(H,81,113)(H,83,106)(H,84,98)(H,85,99)(H,86,97)(H,87,111)(H,88,109)(H,89,112)(H,90,108)(H,91,107)(H,92,110)(H,93,100)(H,101,102)(H,114,115)(H4,75,76,77)/t40-,44-,45-,46-,47-,48-,49-,50+,51-,52-,60-/m0/s1
InChIKeyASQJKCCMEJDLBI-XFLLXPKUSA-N
Species of MetaboliteComponentSourceComments
Mycetohabitans rhizoxinica (ncbitaxon:412963) - PubMed (31800204)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mycetohabin-16 (CHEBI:215994) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(9S,15S,18R,21S,24S)-15,21-bis(4-aminobutyl)-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,27-octaoxo-1-oxa-2,5,8,11,14,17,20,23-octazacycloheptacosane-24-carbonyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid