864
  -OEChem-12090815012D

 26 26  0     1  0  0  0  0  0999 V2000
    2.8090    0.9632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.5510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    2.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -2.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-dithiolanyl)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,2-dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dithiolan-3-yl)valeric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
206.043521

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.32556

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSSC1CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSSC1CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.043521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
2913

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BioCyc

> <PUBCHEM_EXT_DATASOURCE_REGID>
LIPOIC-ACID

> <PUBCHEM_SUBSTANCE_COMMENT>
TYPES - Coenzymes
Is a reactant or product of enzyme EC 1.8.1.4

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-dithiolane-3-pentanoic acid
5-(1,2-dithiolan-3-yl)-pentanoate
62-46-4
LIPOIC-ACID
alpha-liponic acid
lipoate
lipoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
62-46-4

> <PUBCHEM_XREF_EXT_ID>
LIPOIC-ACID

> <PUBCHEM_PUBMED_ID>
7639702
8002607
8206909

> <PUBCHEM_GENBANK_PROTEIN_ID>
118673
121086
129043
129056
417041
493858
493871
585424
2506963
2506964
3402005
4139825
5542400
16128107
16128108
16128109
16128701
16128702
16130805
16130806
16130807
16132203
22219207
22219208
47168816
47168817

> <PUBCHEM_EXT_DATASOURCE_URL>
http://biocyc.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=LIPOIC%2DACID

> <PUBCHEM_CID_ASSOCIATIONS>
864  1

> <PUBCHEM_BONDANNOTATIONS>
5  13  3

$$$$