Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HMY : Summary

Code

HMY

One-letter code

X

Molecule name

(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione

Synonyms

Hypothemycin

Systematic names

ProgramVersionName
ACDLabs 10.04 (1aR,8S,10Z,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione

Formula

C19 H22 O8

Formal charge

0

Molecular weight

378.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(O)C3O)C
SMILES CACTVS 3.341 COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)C[CH]3O[CH]3c2c1
SMILES OpenEye OEToolkits 1.5.0 CC1CC=CC(=O)C(C(CC2C(O2)c3cc(cc(c3C(=O)O1)O)OC)O)O
Canonical SMILES CACTVS 3.341 COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O

IUPAC InChI

InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1

IUPAC InChI key

SSNQAUBBJYCSMY-LWQPPDATSA-N
HMY

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned