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CHEBI:215987 - Mycetohabin-15

ChEBI IDCHEBI:215987
ChEBI NameMycetohabin-15
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H102N22O21
Net Charge0
Average Mass1551.686
Monoisotopic Mass1550.75899
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](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(C)C)C(=O)O
InChIInChI=1S/C67H102N22O21/c1-34(2)25-46(65(108)109)88-63(106)44(26-37-11-7-6-8-12-37)86-59(102)40(13-9-23-73-66(69)70)81-52(96)30-78-64(107)55(35(3)4)89-53(97)31-76-56(99)36(5)80-58(101)43-20-22-54(98)110-79-32-49(93)75-28-50(94)83-47(33-90)57(100)77-29-51(95)82-42(19-21-48(68)92)61(104)87-45(27-38-15-17-39(91)18-16-38)62(105)84-41(60(103)85-43)14-10-24-74-67(71)72/h6-8,11-12,15-18,34-36,40-47,55,79,90-91H,9-10,13-14,19-33H2,1-5H3,(H2,68,92)(H,75,93)(H,76,99)(H,77,100)(H,78,107)(H,80,101)(H,81,96)(H,82,95)(H,83,94)(H,84,105)(H,85,103)(H,86,102)(H,87,104)(H,88,106)(H,89,97)(H,108,109)(H4,69,70,73)(H4,71,72,74)/t36-,40-,41-,42-,43-,44-,45+,46-,47-,55-/m0/s1
InChIKeyOSNXVUKWFMRIMZ-QUMBZFNOSA-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-15 (CHEBI:215987) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(9S,15S,18R,21S,24S)-15-(3-amino-3-oxopropyl)-21-(3-carbamimidamidopropyl)-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-methylpentanoic acid