5280535
  -OEChem-03030912052D

 21 21  0     0  0  0  0  0  0999 V2000
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   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
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    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
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-hydroxyprop-1-enyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-hydroxyprop-1-enyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-hydroxyprop-1-enyl]phenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+

> <PUBCHEM_NIST_INCHIKEY>
PTNLHDGQWUGONS-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
150.06808

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
150.1745

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/CO)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.06808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
5623

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02646

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 3690-05-9
ChEBI: 28386
KNApSAcK: C00000613
3DMET: B00473
Is a reactant or product of enzyme EC 1.1.1.195
Is a reactant or product of enzyme EC 1.11.1.7
Is a reactant or product of enzyme EC 2.4.1.111
Is a reactant or product of enzyme EC 3.2.1.126

> <PUBCHEM_SUBSTANCE_SYNONYM>
3690-05-9
4-Coumaryl alcohol
4-Hydroxycinnamyl alcohol
C02646
p-Coumaryl alcohol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3690-05-9

> <PUBCHEM_XREF_EXT_ID>
C02646

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02646

> <PUBCHEM_CID_ASSOCIATIONS>
5280535  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$