Symplostatin 2 (CHEBI:205076)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205076 - Symplostatin 2

Take structure to advanced search

ChEBI ID	CHEBI:205076
ChEBI Name	Symplostatin 2
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C52H74N8O13S
Net Charge	0
Average Mass	1051.274
Monoisotopic Mass	1050.50961
SMILES	C/C=C1\NC(=O)C(NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)CCC)[C@@H](C)CC)C(C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CCC2O)NC1=O
InChI	InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31?,36-,37-,38-,39-,41?,42-,43-,44?,74?/m0/s1
InChIKey	ZXPCHASEFBWLAG-JXZMSGGVSA-N

Species of Metabolite	Component	Source	Comments
Symploca hydnoides (ncbitaxon:207924)	-	PubMed (10217737)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Symplostatin 2 (CHEBI:205076) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2S,3S)-N-[(2S)-1-[[(2S,5S,8S,15Z,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide

Manual Xrefs	Databases
10477639	ChemSpider