CHEBI:205672 - Thalabetaospiramide F3

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Thalabetaospiramide F3
ChEBI ID CHEBI:205672
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C67H103N9O17
Net Charge 0
Average Mass 1306.607
Monoisotopic Mass 1305.74719
InChI InChI=1S/C67H103N9O17/c1-12-13-14-15-16-17-21-24-54(83)69-47(31-43-22-19-18-20-23-43)51(80)33-55(84)73-60(40(4)5)64(89)70-49(37-78)53(82)35-57(86)74-61(41(6)7)65(90)71-48(36-77)52(81)34-56(85)72-59(39(2)3)63(88)68-45-27-30-58(87)76(11)62(42(8)9)66(91)75(10)50(67(92)93-38-45)32-44-25-28-46(79)29-26-44/h17-23,25-30,39-42,45,47-53,59-62,77-82H,12-16,24,31-38H2,1-11H3,(H,68,88)(H,69,83)(H,70,89)(H,71,90)(H,72,85)(H,73,84)(H,74,86)/b21-17-,30-27+/t45-,47+,48+,49+,50+,51+,52+,53+,59+,60+,61+,62+/m1/s1
InChIKey NOKUNBOOOVOELN-NLIFFNELSA-N
SMILES O=C1N([C@H](C(=O)N([C@H](C(=O)OC[C@@H](C=C1)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)C/C=C\CCCCCC)CC2=CC=CC=C2)C(C)C)CO)C(C)C)CO)C(C)C)CC3=CC=C(O)C=C3)C)C(C)C)C
Metabolite of Species Details
Thalassospiraspecies (NCBI:txid1912094) 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 Thalabetaospiramide F3 (CHEBI:205672) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]dec-3-enamide
Manual Xref Database
60597204 ChemSpider
View more database links