Hmdb loader

Showing metabocard for 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate (HMDB0304086)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:03:31 UTC
Update Date2021-09-24 07:03:32 UTC
HMDB IDHMDB0304086
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
Description2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate belongs to tricarboxylic acids and derivatives class of compounds. Those are carboxylic acids containing exactly three carboxyl groups. 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate can be found in a number of food items such as feijoa, german camomile, sugar apple, and rapini, which makes 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)


  Mrv0541 01211515252D          

 23 23  0  0  0  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 23  9  1  0  0  0  0
M  CHG  3  17  -1  20  -1  22  -1
M  END
Download

3D MOL for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)

HMDB0304086
     RDKit          3D
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.7075    0.3621   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    1.1403   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.6387    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    0.1807    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.1830   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.5765   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.6995   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.1016   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.2886    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.1138   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.4995    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.4637    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.4088   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    1.3542    0.8329 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1193   -1.7076    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -3.0350   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -3.3861   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -3.9766    0.4092 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4590   -1.1020   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -2.0224   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    2.5784   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    3.0298   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    3.4062    0.3329 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7338   -0.7358   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.8149   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -0.0063    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.4223   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.1507    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2868   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    0.5848   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.7417   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.9966    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.3063    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7211    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -0.9011   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.2325    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 19  4  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 15 34  1  0
 19 35  1  0
 20 36  1  0
M  CHG  3  14  -1  18  -1  23  -1
M  END
Download

3D SDF for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)


  Mrv0541 01211515252D          

 23 23  0  0  0  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 23  9  1  0  0  0  0
M  CHG  3  17  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
HMDB0304086

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(CC=C(C1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3

> <INCHI_KEY>
JKJGLRGLOMRXFN-UHFFFAOYSA-K

> <FORMULA>
C14H13O9

> <MOLECULAR_WEIGHT>
325.251

> <EXACT_MASS>
325.057602738

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.70031820844286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1-carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.5422436176666664

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.742172788572854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.175921347115915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4187637794557153

> <JCHEM_POLAR_SURFACE_AREA>
166.92

> <JCHEM_REFRACTIVITY>
106.54310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1-carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)

HMDB0304086
     RDKit          3D
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.7075    0.3621   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    1.1403   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.6387    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    0.1807    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.1830   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.5765   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.6995   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.1016   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.2886    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.1138   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.4995    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.4637    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.4088   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    1.3542    0.8329 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1193   -1.7076    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -3.0350   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -3.3861   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -3.9766    0.4092 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4590   -1.1020   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -2.0224   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    2.5784   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    3.0298   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    3.4062    0.3329 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7338   -0.7358   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.8149   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -0.0063    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.4223   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.1507    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2868   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    0.5848   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.7417   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.9966    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.3063    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7211    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -0.9011   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.2325    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 19  4  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 15 34  1  0
 19 35  1  0
 20 36  1  0
M  CHG  3  14  -1  18  -1  23  -1
M  END
Download

PDB for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)

HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         0                                  
HETATM    1  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    1   13   23                                                  
CONECT    7    2    8   11                                                  
CONECT    8    3    7   15                                                  
CONECT    9    4   12   23                                                  
CONECT   10    5   16   17                                                  
CONECT   11    7   12   14                                                  
CONECT   12    9   11   18                                                  
CONECT   13    6   19   20                                                  
CONECT   14   11   21   22                                                  
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END
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3D PDB for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)

COMPND    HMDB0304086
HETATM    1  C1  UNL     1      -4.708   0.362  -0.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.850   1.140  -0.103  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.899   0.639   0.708  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.618   0.181   0.497  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.681   1.183  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.661   0.577  -0.189  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.902  -0.700  -0.015  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.305  -1.102  -0.134  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.625  -2.289   0.022  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.391  -0.114  -0.442  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.985   0.499   0.783  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.018   1.464   0.376  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.733   2.409  -0.400  1.00  0.00           O  
HETATM   14  O4  UNL     1       6.332   1.354   0.833  1.00  0.00           O1-
HETATM   15  C11 UNL     1      -0.119  -1.708   0.287  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.072  -3.035  -0.273  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.418  -3.386  -1.355  1.00  0.00           O  
HETATM   18  O6  UNL     1       0.828  -3.977   0.409  1.00  0.00           O1-
HETATM   19  C13 UNL     1      -1.459  -1.102  -0.258  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.473  -2.022  -0.068  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.950   2.578  -0.319  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.848   3.030  -1.096  1.00  0.00           O  
HETATM   23  O9  UNL     1      -3.061   3.406   0.333  1.00  0.00           O1-
HETATM   24  H1  UNL     1      -4.734  -0.736  -0.631  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.462   0.815  -1.363  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.193  -0.006   1.546  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.976   1.422  -1.173  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.672   2.151   0.435  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.480   1.287  -0.405  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.124   0.585  -1.231  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.235  -0.742  -0.890  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.203   0.997   1.404  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.426  -0.306   1.402  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.333  -1.721   1.396  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.334  -0.901  -1.332  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.534  -2.233   0.890  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   21
CONECT    3    4
CONECT    4    5   19   26
CONECT    5    6   27   28
CONECT    6    7    7   29
CONECT    7    8   15
CONECT    8    9    9   10
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   13   14
CONECT   15   16   19   34
CONECT   16   17   17   18
CONECT   19   20   35
CONECT   20   36
CONECT   21   22   22   23
END
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SMILES for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)

OC1C(CC=C(C1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O
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INCHI for HMDB0304086 (2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate)

InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-[(1-Carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylic acidGenerator
2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acidGenerator
Chemical FormulaC14H13O9
Average Molecular Weight325.251
Monoisotopic Molecular Weight325.057602738
IUPAC Name5-[(1-carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylate
Traditional Name5-[(1-carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylate
CAS Registry NumberNot Available
SMILES
OC1C(CC=C(C1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O
InChI Identifier
InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3
InChI KeyJKJGLRGLOMRXFN-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Gamma-keto acid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Keto acid
  • Secondary alcohol
  • Ketone
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.44ALOGPS
logP-0.54ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area166.92 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity106.54 m³·mol⁻¹ChemAxon
Polarizability28.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+171.16132859911
AllCCS[M+H-H2O]+168.10932859911
AllCCS[M+Na]+174.79332859911
AllCCS[M+NH4]+173.98332859911
AllCCS[M-H]-166.33532859911
AllCCS[M+Na-2H]-165.8932859911
AllCCS[M+HCOO]-165.53132859911
DeepCCS[M+H]+171.25530932474
DeepCCS[M-H]-168.89730932474
DeepCCS[M-2H]-202.04930932474
DeepCCS[M+Na]+178.04930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate,2TMS,isomer #1C=C(OC1CC=C(C(=CCC(=O)[O-])O[Si](C)(C)C)C(C(=O)[O-])C1O[Si](C)(C)C)C(=O)[O-]2550.0Semi standard non polar33892256
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate,2TMS,isomer #1C=C(OC1CC=C(C(=CCC(=O)[O-])O[Si](C)(C)C)C(C(=O)[O-])C1O[Si](C)(C)C)C(=O)[O-]2357.8Standard non polar33892256
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate,2TMS,isomer #1C=C(OC1CC=C(C(=CCC(=O)[O-])O[Si](C)(C)C)C(C(=O)[O-])C1O[Si](C)(C)C)C(=O)[O-]3206.1Standard polar33892256
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate,2TBDMS,isomer #1C=C(OC1CC=C(C(=CCC(=O)[O-])O[Si](C)(C)C(C)(C)C)C(C(=O)[O-])C1O[Si](C)(C)C(C)(C)C)C(=O)[O-]2998.6Semi standard non polar33892256
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate,2TBDMS,isomer #1C=C(OC1CC=C(C(=CCC(=O)[O-])O[Si](C)(C)C(C)(C)C)C(C(=O)[O-])C1O[Si](C)(C)C(C)(C)C)C(=O)[O-]2793.4Standard non polar33892256
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate,2TBDMS,isomer #1C=C(OC1CC=C(C(=CCC(=O)[O-])O[Si](C)(C)C(C)(C)C)C(C(=O)[O-])C1O[Si](C)(C)C(C)(C)C)C(=O)[O-]3341.5Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030361
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available