Molecule

UNPD104312

AlkaPlorer ID: AK022152

Synonym: None

IUPAC Name: (Z)-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

SMILES: N#C/C=C(/CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C11H17NO7/c12-2-1-6(3-13)5-18-11-10(17)9(16)8(15)7(4-14)19-11/h1,7-11,13-17H,3-5H2/b6-1-/t7-,8-,9+,10-,11-/m1/s1

InChIKey: FOSRVZARVZHBSO-JVNCHOTKSA-N

PubChem CID: 6442883

CAS: 110115-57-6

LOTUS: LTS0103654

SuperNatural Ⅲ: SN0091411-01

NPASS: NPC270745

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Endoconidiophora coerulescens	Endoconidiophora	Ceratocystidaceae	Microascales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 275.257

TPSA？: 143.4

MolLogP？: -2.754819999999999

Number of H-Donors: 5

Number of H-Acceptors: 8

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT015604	N#CC=C(CO)CO.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>N#C/C=C(/CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RXN-20866