EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224146 - Thalabetaospiramide F

ChEBI IDCHEBI:224146
ChEBI NameThalabetaospiramide F
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H103N9O16
Net Charge0
Average Mass1278.597
Monoisotopic Mass1277.75228
SMILESCCCCCC/C=C\CCN[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1C=CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C66H103N9O16/c1-11-12-13-14-15-16-17-21-30-67-47(31-43-22-19-18-20-23-43)51(79)33-55(83)73-59(40(4)5)63(87)69-49(37-77)53(81)35-57(85)74-60(41(6)7)64(88)70-48(36-76)52(80)34-56(84)72-58(39(2)3)62(86)68-45-26-29-54(82)71-61(42(8)9)65(89)75(10)50(66(90)91-38-45)32-44-24-27-46(78)28-25-44/h16-20,22-29,39-42,45,47-53,58-61,67,76-81H,11-15,21,30-38H2,1-10H3,(H,68,86)(H,69,87)(H,70,88)(H,71,82)(H,72,84)(H,73,83)(H,74,85)/b17-16-,29-26?/t45-,47+,48+,49+,50+,51+,52+,53+,58+,59+,60+,61+/m1/s1
InChIKeyRELOKUJTONFBEZ-FGVOTKTESA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies CNJ-328 (ncbitaxon:1283305) - PubMed (23270364)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thalabetaospiramide F (CHEBI:224146) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,4S)-4-[[(Z)-dec-3-enyl]amino]-N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-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]-3-hydroxy-5-phenylpentanamide