CHEBI:221703 - Sandramycin

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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 Sandramycin
ChEBI ID CHEBI:221703
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C60H76N12O16
Net Charge 0
Average Mass 1221.336
Monoisotopic Mass 1220.55022
InChI InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)/t39-,40+,41-,42-,51-,52+/m1/s1
InChIKey WXIVYIYCEBUEHL-HLBGSBEJSA-N
SMILES O=C1OC[C@H](NC(=O)C2=NC=3C(=CC=CC3)C=C2O)C(=O)N4[C@@H](C(=O)NCC(=O)N(CC(=O)N([C@@H](C(=O)OC[C@H](C(N5[C@@H](C(NCC(N(CC(N([C@H]1C(C)C)C)=O)C)=O)=O)CCCC5)=O)NC(=O)C6=NC=7C(=CC=CC7)C=C6O)C(C)C)C)C)CCCC4
Metabolite of Species Details
Kribbella sandramycini (NCBI:txid60450) 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 Sandramycin (CHEBI:221703) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-hydroxy-N-[(3S,7S,16R,23R,27R,36R)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
Manual Xref Database
78442941 ChemSpider
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