CHEBI:213175 - Companeramide B

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 Companeramide B
ChEBI ID CHEBI:213175
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C55H93N9O11
Net Charge 0
Average Mass 1056.401
Monoisotopic Mass 1055.69945
InChI InChI=1S/C55H93N9O11/c1-21-23-24-26-38-35(14)55(74)75-45(33(11)12)54(73)61(18)37(16)47(66)58-41(30(5)6)52(71)63(20)44(32(9)10)49(68)59-42(34(13)22-2)53(72)64-28-25-27-39(64)50(69)60(17)36(15)46(65)57-40(29(3)4)51(70)62(19)43(31(7)8)48(67)56-38/h1,29-45H,22-28H2,2-20H3,(H,56,67)(H,57,65)(H,58,66)(H,59,68)/t34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKey OTDHIQCIDLYTQU-XWDKVCLESA-N
SMILES O=C1O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2[C@H](C(N([C@@H](C(N[C@H](C(N([C@H](C(N[C@@H]([C@@H]1C)CCCC#C)=O)C(C)C)C)=O)C(C)C)=O)C)C)=O)CCC2)[C@@H](CC)C)C(C)C)C)C(C)C)C)C)C(C)C
Metabolite of Species Details
Leptolyngbyaspecies (NCBI:txid47254) 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 Companeramide B (CHEBI:213175) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
Manual Xref Database
35516838 ChemSpider
View more database links