CHEBI:205069 - Thioplabin C

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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 Thioplabin C
ChEBI ID CHEBI:205069
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H50N16O15S3
Net Charge 0
Average Mass 1259.270
Monoisotopic Mass 1258.28037
InChI InChI=1S/C54H50N16O15S3/c1-20(2)13-31-51-67-33(16-85-51)44(76)55-14-37-63-34(17-86-37)46(78)61-26(8)52-68-35(18-87-52)47(79)59-24(6)42(74)60-25(7)50-66-32(15-84-50)39-29(53-69-36(19-88-53)48(80)70-38(28(10)71)49(81)65-31)11-12-30(64-39)45(77)58-23(5)41(73)56-21(3)40(72)57-22(4)43(75)62-27(9)54(82)83/h11-13,15-20,26,28,38,71H,3-7,9,14H2,1-2,8,10H3,(H,55,76)(H,56,73)(H,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,78)(H,62,75)(H,65,81)(H,70,80)(H,82,83)/b31-13+
InChIKey QVRLYADTMJWIFG-IURWMYGYSA-N
SMILES S1C2=NC(=C1)C(=O)NC(C(=O)N/C(/C=3OC=C(N3)C(=O)NCC=4SC=C(N4)C(NC(C5=NC(C(NC(C(NC(C6=NC(C7=C2C=CC(=N7)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)=C)=C)=C)=C)=CO6)=C)=O)=C)=O)=CS5)C)=O)=C/C(C)C)C(O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
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 Thioplabin C (CHEBI:205069) is a oligopeptide (CHEBI:25676)
IUPAC Name
2-[2-[2-[2-[[(17E)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
Manual Xref Database
17313943 ChemSpider
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