CHEBI:214801 - Thiotipin

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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 Thiotipin
ChEBI ID CHEBI:214801
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C55H50N16O17S2
Net Charge 0
Average Mass 1271.220
Monoisotopic Mass 1270.29813
InChI InChI=1S/C55H50N16O17S2/c1-12-29-51-69-36(26(10)87-51)47(81)59-22(6)41(75)60-23(7)50-65-32(16-86-50)38-28(14-15-31(62-38)43(77)58-21(5)40(74)56-19(3)39(73)57-20(4)42(76)61-24(8)55(84)85)53-66-34(17-89-53)45(79)68-35(25(9)72)46(80)64-30(13-2)52-70-37(27(11)88-52)48(82)71-49(83)54-67-33(18-90-54)44(78)63-29/h12-18,25,35,49,72,83H,3-8H2,1-2,9-11H3,(H,56,74)(H,57,73)(H,58,77)(H,59,81)(H,60,75)(H,61,76)(H,63,78)(H,64,80)(H,68,79)(H,71,82)(H,84,85)/b29-12+,30-13-/t25-,35+,49?/m1/s1
InChIKey BZIJOQXEAGBQRP-DYXVTGLDSA-N
SMILES S1C2=NC(=C1)C(=O)N[C@H](C(=O)N/C(/C=3OC(C)=C(N3)C(=O)NC(O)C=4SC=C(N4)C(N\C(\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)=C(O5)C)=C\C)=O)=C\C)[C@H](O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 Thiotipin (CHEBI:214801) is a oligopeptide (CHEBI:25676)
IUPAC Name
2-[2-[2-[2-[[(14S,17Z,31E)-17,31-di(ethylidene)-24-hydroxy-14-[(1R)-1-hydroxyethyl]-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-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
78437523 ChemSpider
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