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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:01:43 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038693

Secondary Accession Numbers

HMDB38693

Metabolite Identification

Common Name

Oryzalic acid B

Description

Oryzalic acid B, also known as oryzalate b, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Oryzalic acid B has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make oryzalic acid b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Oryzalic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038693
     RDKit          3D
Oryzalic acid B
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7979    0.2489    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.3317    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.8519   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.2278   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.0375   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.0468   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.6707   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.0957   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.9520    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.7339    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    3.1359    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.0769   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.4188   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.3814    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -1.8645    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.0699   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.3408    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.3440    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    1.0288    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.0467    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -1.8954    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.9604    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.8628   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.6149    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.2447    2.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.5889    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    0.4030    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.3515   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.8442   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.2802   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    1.4037   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    1.8772   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.5046   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    1.4784   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.9217   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.2552   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.9052    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    2.6849   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    4.0488   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -1.2556   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -2.5541    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -1.9474    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -2.1878    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    0.9696   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -0.6576   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.4349   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.5214    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.2386    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -1.6817    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -2.4163    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.6309    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -2.7016   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -2.1241   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.6166    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2047    2.9619 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  2  1  0
 23  3  1  0
 22  6  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

  Mrv0541 02241214592D          

 25 27  0  0  0  0            999 V2000
   -1.3557   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -0.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038693

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25)

> <INCHI_KEY>
DKUYNSVJKKPQRW-UHFFFAOYSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69196463825674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.8764112950000005

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.907749802985966

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.230402821189347

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7380462976520196

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
92.19269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038693
     RDKit          3D
Oryzalic acid B
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7979    0.2489    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.3317    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.8519   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.2278   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.0375   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.0468   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.6707   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.0957   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.9520    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.7339    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    3.1359    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.0769   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.4188   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.3814    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -1.8645    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.0699   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.3408    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.3440    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    1.0288    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.0467    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -1.8954    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.9604    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.8628   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.6149    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.2447    2.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.5889    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    0.4030    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.3515   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.8442   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.2802   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    1.4037   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    1.8772   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.5046   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    1.4784   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.9217   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.2552   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.9052    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    2.6849   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    4.0488   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -1.2556   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -2.5541    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -1.9474    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -2.1878    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    0.9696   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -0.6576   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.4349   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.5214    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.2386    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -1.6817    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -2.4163    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.6309    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -2.7016   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -2.1241   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.6166    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2047    2.9619 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  2  1  0
 23  3  1  0
 22  6  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.531  -2.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.201  -1.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.201   0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.531   1.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.131  -2.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.460  -1.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.460   0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.131   1.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.787   1.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.787   2.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.460   3.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.131   2.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.795  -0.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.122   1.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.611   2.218   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.193  -1.969   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.201   1.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.301  -3.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.761  -3.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.071   1.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.071  -2.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.841   2.392   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.841  -0.277   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.841  -3.355   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.611  -2.020   0.000  0.00  0.00           O+0
CONECT    1    2   18   19   21                                             
CONECT    2    1    3    5                                                  
CONECT    3    2    4    8   17                                             
CONECT    4    3   20                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    3    7   12                                                  
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12    8   11                                                       
CONECT   13    7   14   16                                                  
CONECT   14   10   13   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    3                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    4   22   23                                                  
CONECT   21    1   24   25                                                  
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0038693
HETATM    1  C1  UNL     1       4.798   0.249   0.942  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.726  -0.332   0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.523  -0.852  -0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.048   0.228  -1.843  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.995   1.037  -1.056  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.936   0.047  -0.739  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.448   0.671  -0.468  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.894   1.096  -1.904  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.306   1.952   0.246  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.500   2.734   0.579  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.710   3.136   1.746  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.461   3.077  -0.360  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.298  -0.419  -0.027  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.734  -0.381   0.184  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.079  -1.864   0.583  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.649  -0.070  -0.943  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.222   0.341   1.401  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.545   0.344   2.454  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.430   1.029   1.430  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.700  -1.047   1.252  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.458  -1.895   0.785  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.446  -0.960   0.175  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.379  -1.863  -0.698  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.466  -0.615   1.204  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.148   0.245   2.189  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.826   0.589   1.964  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.677   0.403   0.335  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.420  -1.352  -1.312  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.847   0.844  -2.239  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.494  -0.280  -2.662  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.555   1.404  -0.167  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.727   1.877  -1.692  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.761  -0.505  -1.727  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.902   1.478  -1.926  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.229   1.922  -2.232  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.699   0.255  -2.614  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.404   1.905   1.115  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.275   2.685  -0.440  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.384   4.049  -0.705  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.141  -1.256  -0.803  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.302  -2.554   0.217  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.357  -1.947   1.628  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.004  -2.188   0.017  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.026   0.970  -0.941  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.613  -0.658  -0.791  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.316  -0.435  -1.934  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.233   0.521   1.806  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.374  -0.239   1.937  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.383  -1.682   1.792  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.955  -2.416   1.644  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.067  -2.631   0.047  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.675  -2.702  -0.070  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.891  -2.124  -1.644  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.667  -1.617   1.730  1.00  0.00           H  
HETATM   55  H30 UNL     1       1.778  -0.205   2.962  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   24
CONECT    3    4   23   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   22   33
CONECT    7    8    9   13
CONECT    8   34   35   36
CONECT    9   10   37   38
CONECT   10   11   11   12
CONECT   12   39
CONECT   13   14   20   40
CONECT   14   15   16   17
CONECT   15   41   42   43
CONECT   16   44   45   46
CONECT   17   18   18   19
CONECT   19   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   24
CONECT   23   52   53
CONECT   24   25   54
CONECT   25   55
END

HMDB0038693
     RDKit          3D
Oryzalic acid B
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7979    0.2489    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.3317    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.8519   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.2278   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.0375   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.0468   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.6707   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.0957   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.9520    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.7339    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    3.1359    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.0769   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.4188   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.3814    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -1.8645    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.0699   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.3408    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.3440    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    1.0288    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.0467    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -1.8954    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.9604    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.8628   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.6149    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.2447    2.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.5889    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    0.4030    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.3515   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.8442   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.2802   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    1.4037   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    1.8772   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.5046   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    1.4784   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.9217   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.2552   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.9052    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    2.6849   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    4.0488   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -1.2556   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -2.5541    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -1.9474    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -2.1878    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    0.9696   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -0.6576   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.4349   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.5214    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.2386    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -1.6817    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -2.4163    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.6309    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -2.7016   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -2.1241   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.6166    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2047    2.9619 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  2  1  0
 23  3  1  0
 22  6  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oryzalate b	Generator
15-Hydroxy-2,3-seco-16-kaurene-2,3-dioic acid	HMDB
2-[5-(Carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoate	Generator

Chemical Formula

C₂₀H₃₀O₅

Average Molecular Weight

350.4492

Monoisotopic Molecular Weight

350.20932407

IUPAC Name

2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoic acid

Traditional Name

2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O

InChI Identifier

InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25)

InChI Key

DKUYNSVJKKPQRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038693)

Source

Endogenous

Endogenous (HMDB: HMDB0038693)

Plant

Poaceae (HMDB: HMDB0038693)

Exogenous

Food

Food (HMDB: HMDB0038693)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0038693)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038693)

Role

Biological role

Energy source (HMDB: HMDB0038693)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038693)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237 - 238 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.88	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.19 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.136	31661259
DarkChem	[M-H]-	176.665	31661259
DeepCCS	[M-2H]-	217.841	30932474
DeepCCS	[M+Na]+	193.193	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oryzalic acid B	CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O	3922.1	Standard polar	33892256
Oryzalic acid B	CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O	2416.6	Standard non polar	33892256
Oryzalic acid B	CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O	2700.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oryzalic acid B,1TMS,isomer #1	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O	2760.6	Semi standard non polar	33892256
Oryzalic acid B,1TMS,isomer #2	C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C	2736.3	Semi standard non polar	33892256
Oryzalic acid B,1TMS,isomer #3	C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O	2746.2	Semi standard non polar	33892256
Oryzalic acid B,2TMS,isomer #1	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O	2677.8	Semi standard non polar	33892256
Oryzalic acid B,2TMS,isomer #2	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C	2683.6	Semi standard non polar	33892256
Oryzalic acid B,2TMS,isomer #3	C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O[Si](C)(C)C	2677.0	Semi standard non polar	33892256
Oryzalic acid B,3TMS,isomer #1	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O[Si](C)(C)C	2666.4	Semi standard non polar	33892256
Oryzalic acid B,1TBDMS,isomer #1	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O	3025.0	Semi standard non polar	33892256
Oryzalic acid B,1TBDMS,isomer #2	C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C(C)(C)C	2980.0	Semi standard non polar	33892256
Oryzalic acid B,1TBDMS,isomer #3	C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O	3024.3	Semi standard non polar	33892256
Oryzalic acid B,2TBDMS,isomer #1	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O	3179.1	Semi standard non polar	33892256
Oryzalic acid B,2TBDMS,isomer #2	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C(C)(C)C	3159.3	Semi standard non polar	33892256
Oryzalic acid B,2TBDMS,isomer #3	C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O[Si](C)(C)C(C)(C)C	3154.4	Semi standard non polar	33892256
Oryzalic acid B,3TBDMS,isomer #1	C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O[Si](C)(C)C(C)(C)C	3333.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalic acid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-2469000000-7a9b01493e3bfd66fa67	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalic acid B GC-MS (3 TMS) - 70eV, Positive	splash10-0fb9-6100940000-f9e683946d41e5480c5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalic acid B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Positive-QTOF	splash10-0fsi-0039000000-eaed6eada41b62ee1c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Positive-QTOF	splash10-05n0-0095000000-8e90750891fb063c2582	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Positive-QTOF	splash10-0q2m-1290000000-24fc3d3d655bfefde50e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Negative-QTOF	splash10-052b-0029000000-3fd62f49acfbb1959945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Negative-QTOF	splash10-0a4r-2079000000-e9de1356025675b6d175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Negative-QTOF	splash10-0a4r-9072000000-3af974e27066681d4bc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Negative-QTOF	splash10-0002-0009000000-6dc796623f461fdf2a04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Negative-QTOF	splash10-0a4s-0049000000-40964a404fcce2efe723	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Negative-QTOF	splash10-000f-9067000000-d89448f6113e063189fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Positive-QTOF	splash10-0fsi-0029000000-b81c3659259785042d60	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Positive-QTOF	splash10-001c-0194000000-7bb770b430f6fb7977b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Positive-QTOF	splash10-001l-9460000000-8ef5b5d0b3bb2a0de7d2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018097

KNApSAcK ID

Not Available

Chemspider ID

35014640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752433

PDB ID

Not Available

ChEBI ID

175484

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Oryzalic acid B (HMDB0038693)

MOL for HMDB0038693 (Oryzalic acid B)

3D MOL for HMDB0038693 (Oryzalic acid B)

3D SDF for HMDB0038693 (Oryzalic acid B)

3D-SDF for HMDB0038693 (Oryzalic acid B)

PDB for HMDB0038693 (Oryzalic acid B)

3D PDB for HMDB0038693 (Oryzalic acid B)

SMILES for HMDB0038693 (Oryzalic acid B)

INCHI for HMDB0038693 (Oryzalic acid B)

Structure for HMDB0038693 (Oryzalic acid B)

3D Structure for HMDB0038693 (Oryzalic acid B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra