Sandramycin (CHEBI:221703)

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CHEBI:221703 - Sandramycin

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ChEBI ID	CHEBI:221703
ChEBI Name	Sandramycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C60H76N12O16
Net Charge	0
Average Mass	1221.336
Monoisotopic Mass	1220.55022
SMILES	CC(C)[C@H]1C(=O)OC[C@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
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

Species of Metabolite	Component	Source	Comments
Kribbella sandramycini (ncbitaxon:60450)	-	PubMed (2621159)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
78442941	ChemSpider