8369
  -OEChem-12090814592D

 15 15  0     0  0  0  0  0  0999 V2000
    4.5981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAABgCIAKBSAAIACAAgIAAICABAAEgAAAAAAAAAQAAAQAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-methyl-pyran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-methyl-4-pyranone

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-methylpyran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-2-methyl-pyran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-methyl-pyran-4-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
126.031694

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
126.11004

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C=CO1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C=CO1)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_SUBSTANCE_ID>
151514

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000118718

> <PUBCHEM_SUBSTANCE_SYNONYM>
118-71-8
2-Methyl pyromeconic acid
2-Methyl-3-hydroxy-4-pyrone
2-Methyl-3-hydroxypyrone
2-Methyl-3-oxy-gamma-pyrone
2-Methylpyromeconic acid
3-Hydroxy-2-methyl-4-pyrone
3-Hydroxy-2-methyl-4H-pyran-4-one
3-Hydroxy-2-methyl-gamma-pyrone
4H-Pyran-4-one, 3-hydroxy-2-methyl-
5-18-01-00114 (Beilstein Handbook Reference)
AI3-18547
BRN 0112169
CCRIS 3467
Corps praline
EINECS 204-271-8
FEMA No. 2656
Larixic acid
Larixinic acid
MALTOL
Maltol (natural)
NSC 2829
Palatone
Talmon
Vetol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
118-71-8

> <PUBCHEM_XREF_EXT_ID>
000118718

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000118718

> <PUBCHEM_CID_ASSOCIATIONS>
8369  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  9  8
4  5  8
5  7  8
7  8  8
8  9  8

$$$$