CHEBI:202126 - Thioplabin B

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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 B
ChEBI ID CHEBI:202126
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H48N16O15S3
Net Charge 0
Average Mass 1245.240
Monoisotopic Mass 1244.26472
InChI InChI=1S/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+
InChIKey FAFLNDDWHHEPOH-KNBZMSCYSA-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/CC)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 B (CHEBI:202126) is a oligopeptide (CHEBI:25676)
IUPAC Name
2-[2-[2-[2-[[(17E)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-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
17300260 ChemSpider
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