CHEBI:202087 - Scyptolin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Scyptolin A
ChEBI ID CHEBI:202087
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H69ClN8O14
Net Charge 0
Average Mass 981.540
Monoisotopic Mass 980.46218
InChI InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23?,24?,25+,28+,29-,30-,33+,34-,35?,36-,37-/m0/s1
InChIKey IZUSQHCHSMJXLV-QKFZNKGZSA-N
SMILES ClC1=C(O)C=CC(=C1)C[C@@H]2N(C(=O)[C@@H](N3C(=O)[C@H](NC(=O)[C@H](CC(C)C)NC([C@H]([C@H](OC([C@@H](NC2=O)C(C)C)=O)C)NC(=O)C(NC(=O)[C@@H](NC(=O)CCC)C)C(O)C)=O)CC[C@H]3O)C(O)C)C
Metabolite of Species Details
Scytonema hofmannii PCC 7110 (NCBI:txid128403) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Scyptolin A (CHEBI:202087) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
Manual Xref Database
78445089 ChemSpider
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