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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:22:43 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034523

Secondary Accession Numbers

HMDB34523

Metabolite Identification

Common Name

Queretaroic acid

Description

Queretaroic acid, also known as queretaroate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Queretaroic acid.

Structure

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


  Mrv0541 05061307522D          

 34 38  0  0  0  0            999 V2000
    2.5238   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2804    0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7093    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
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 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0034523
     RDKit          3D
Queretaroic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307522D          

 34 38  0  0  0  0            999 V2000
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 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034523

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CO)CCC3(CCC12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)

> <INCHI_KEY>
CZWBKSDPBWNHGO-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.84547846214383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
5.314062276666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.285194899054087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644878908319913

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7220666805556876

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.39919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034523
     RDKit          3D
Queretaroic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.5387   -0.5266    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -1.0944    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -2.5871    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -3.0750    2.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -0.5294   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    0.9359   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.2206   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    2.6573    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    3.5770   -0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    3.0059    1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.2379   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    1.3498   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.1958   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -0.9960   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.1028    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -0.8896    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.4490    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.7928   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.7101   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.6669   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9741   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.7857    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.6284    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -0.3126    2.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.6117    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    1.0147   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.7989    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4234    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    1.7284   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    1.5148   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    0.4685   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    1.0789   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.3631    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -0.8244    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    0.3143    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015   -0.1896    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -1.2932    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -2.8344    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -3.0329    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -4.0027    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -1.0453   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.6706   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686    1.3363    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    1.4378   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    3.4294    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4008   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.1667   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    2.2902   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.3021   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.9305   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.1212   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.9491   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.1533    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -1.4031    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -2.5484    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -1.5147   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.1989   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.5401   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -0.8269   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -2.6893    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -2.5444   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -1.7588    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.7069    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.9371    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -0.9946    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    0.1446   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    1.4281    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    1.8394   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.7480    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    1.7091    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    1.6903    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    0.1604    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.3915    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    2.2545   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    1.2450    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.4828   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    0.5233   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    1.4707   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.0285   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.0141    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -0.7993    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.7584    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  1  0
 34  2  1  0
 33  7  1  0
 31 13  1  0
 31 18  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.711  -3.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.731  -3.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.734   6.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.055   1.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.056  -0.556   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.744   1.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.722   3.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.389   2.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.389  -2.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.388   0.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.721   0.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.722  -1.326   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.057   4.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.390   0.214   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.057   3.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.723   0.984   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.390   4.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.713   6.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.056   2.524   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.390   3.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.055  -1.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.389   0.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.388  -1.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.057   1.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.721  -2.096   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.723   5.604   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.055   0.214   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.056   0.984   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.722   0.214   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.723   2.524   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.187   8.231   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.054  -2.096   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.057   0.214   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.391   2.524   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   19                                                       
CONECT    8    7   22                                                       
CONECT    9   12   21                                                       
CONECT   10   11   23                                                       
CONECT   11   10   27                                                       
CONECT   12    9   29                                                       
CONECT   13   15   26                                                       
CONECT   14   16   28                                                       
CONECT   15   13   30                                                       
CONECT   16   14   30                                                       
CONECT   17   20   26                                                       
CONECT   18   26   31                                                       
CONECT   19    7   20   28                                                  
CONECT   20   17   19   30                                                  
CONECT   21    9   25   27                                                  
CONECT   22    8   27   29                                                  
CONECT   23   10   25   32                                                  
CONECT   24   30   33   34                                                  
CONECT   25    1    2   21   23                                             
CONECT   26    3   13   17   18                                             
CONECT   27    4   11   21   22                                             
CONECT   28    5   14   19   29                                             
CONECT   29    6   12   22   28                                             
CONECT   30   15   16   20   24                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0034523
HETATM    1  C1  UNL     1      -5.539  -0.527   2.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.639  -1.094   1.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.889  -2.587   1.060  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.543  -3.075   2.328  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.169  -0.529  -0.230  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.901   0.936  -0.182  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.412   1.221  -0.204  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.322   2.657   0.257  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.852   3.577  -0.454  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.775   3.006   1.523  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.027   1.238  -1.662  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.556   1.350  -1.896  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.809   0.196  -1.300  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.040  -0.996  -2.206  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.306  -0.103   0.032  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.544  -0.890   0.790  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.744  -1.449   0.338  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.357  -0.793  -0.853  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.875  -0.710  -0.687  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.456  -0.667  -2.064  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.393  -1.974  -0.022  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.148  -1.786   1.230  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.100  -0.628   1.270  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.393  -0.313   2.604  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.613   0.612   0.601  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.574   1.015  -0.466  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.608   1.799   1.587  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.198   0.423   0.206  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.493   1.728  -0.141  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.005   1.515  -0.162  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.696   0.469  -1.217  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.045   1.079  -2.530  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.588   0.363   0.664  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.211  -0.824   1.301  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.982   0.314   2.647  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.501  -0.190   1.761  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.677  -1.293   2.967  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.938  -2.834   0.800  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.162  -3.033   0.347  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.198  -4.003   2.289  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.809  -1.045  -1.120  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.283  -0.671  -0.197  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.369   1.336   0.744  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.354   1.438  -1.050  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.112   3.429   2.190  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.509   0.401  -2.223  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.497   2.167  -2.091  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.216   2.290  -1.463  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.428   1.302  -3.019  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.042  -0.930  -2.708  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.306  -1.121  -3.001  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.070  -1.949  -1.634  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.861  -1.153   1.801  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.414  -1.403   1.194  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.540  -2.548   0.166  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.219  -1.515  -1.714  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.035   0.199  -2.339  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.158  -1.540  -2.258  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.684  -0.827  -2.874  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.567  -2.689   0.156  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.067  -2.544  -0.735  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.561  -1.759   2.172  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.794  -2.707   1.379  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.098  -0.937   0.837  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.947  -0.995   3.040  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.024   0.145  -1.018  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.473   1.428   0.095  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.258   1.839  -1.105  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.674   2.748   1.055  1.00  0.00           H  
HETATM   70  H36 UNL     1       3.808   1.709   2.319  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.579   1.690   2.154  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.693   0.160   1.195  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.686   2.391   0.757  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.918   2.255  -0.984  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.673   1.245   0.840  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.511   2.483  -0.414  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.791   0.523  -3.426  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.060   1.471  -2.644  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.425   2.028  -2.602  1.00  0.00           H  
HETATM   80  H46 UNL     1      -2.204   1.014   1.516  1.00  0.00           H  
HETATM   81  H47 UNL     1      -3.070  -0.799   2.424  1.00  0.00           H  
HETATM   82  H48 UNL     1      -2.642  -1.758   1.019  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    5   34
CONECT    3    4   38   39
CONECT    4   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   11   33
CONECT    8    9    9   10
CONECT   10   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   15   31
CONECT   14   50   51   52
CONECT   15   16   16   33
CONECT   16   17   53
CONECT   17   18   54   55
CONECT   18   19   31   56
CONECT   19   20   21   28
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   28
CONECT   26   66   67   68
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   81   82
END

HMDB0034523
     RDKit          3D
Queretaroic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.5387   -0.5266    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -1.0944    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -2.5871    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -3.0750    2.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -0.5294   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    0.9359   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.2206   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    2.6573    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    3.5770   -0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    3.0059    1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.2379   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    1.3498   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.1958   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -0.9960   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.1028    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -0.8896    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.4490    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.7928   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.7101   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.6669   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9741   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.7857    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.6284    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -0.3126    2.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.6117    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    1.0147   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.7989    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4234    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    1.7284   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    1.5148   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    0.4685   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    1.0789   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.3631    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -0.8244    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    0.3143    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015   -0.1896    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -1.2932    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -2.8344    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -3.0329    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -4.0027    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -1.0453   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.6706   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686    1.3363    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    1.4378   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    3.4294    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4008   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.1667   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    2.2902   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.3021   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.9305   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.1212   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.9491   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.1533    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -1.4031    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -2.5484    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -1.5147   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.1989   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.5401   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -0.8269   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -2.6893    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -2.5444   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -1.7588    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.7069    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.9371    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -0.9946    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    0.1446   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    1.4281    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    1.8394   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.7480    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    1.7091    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    1.6903    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    0.1604    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.3915    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    2.2545   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    1.2450    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.4828   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    0.5233   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    1.4707   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.0285   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.0141    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -0.7993    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.7584    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  1  0
 34  2  1  0
 33  7  1  0
 31 13  1  0
 31 18  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Queretaroate	Generator
10-Hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

511-82-0

SMILES

CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CO)CCC3(CCC12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)

InChI Key

CZWBKSDPBWNHGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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

Cytoplasm (HMDB: HMDB0034523)
Cell membrane (HMDB: HMDB0034523)

Cellular substructure

Extracellular (HMDB: HMDB0034523)
Membrane (HMDB: HMDB0034523)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034523)

Source

Endogenous

Endogenous (HMDB: HMDB0034523)

Plant

Plant (HMDB: HMDB0034523)
Poaceae (HMDB: HMDB0034523)

Animal

Animal (HMDB: HMDB0034523)

Exogenous

Food

Food (HMDB: HMDB0034523)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034523)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034523)

Cellular process

Cell signaling (HMDB: HMDB0034523)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034523)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034523)

Nutrient

Nutrient (HMDB: HMDB0034523)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034523)

Emulsifier (HMDB: HMDB0034523)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	345 - 348 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	5.98	ALOGPS
logP	5.31	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.4 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	209.027	31661259
DarkChem	[M-H]-	202.116	31661259
DeepCCS	[M-2H]-	239.769	30932474
DeepCCS	[M+Na]+	214.997	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Queretaroic acid	CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CO)CCC3(CCC12C)C(O)=O	3047.7	Standard polar	33892256
Queretaroic acid	CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CO)CCC3(CCC12C)C(O)=O	3672.0	Standard non polar	33892256
Queretaroic acid	CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CO)CCC3(CCC12C)C(O)=O	4003.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Queretaroic acid,1TMS,isomer #1	CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3994.2	Semi standard non polar	33892256
Queretaroic acid,1TMS,isomer #2	CC1(CO[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4002.0	Semi standard non polar	33892256
Queretaroic acid,1TMS,isomer #3	CC1(CO)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	3883.1	Semi standard non polar	33892256
Queretaroic acid,2TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3986.8	Semi standard non polar	33892256
Queretaroic acid,2TMS,isomer #2	CC1(CO)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3826.6	Semi standard non polar	33892256
Queretaroic acid,2TMS,isomer #3	CC1(CO[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	3871.7	Semi standard non polar	33892256
Queretaroic acid,3TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3813.0	Semi standard non polar	33892256
Queretaroic acid,1TBDMS,isomer #1	CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4206.1	Semi standard non polar	33892256
Queretaroic acid,1TBDMS,isomer #2	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4232.2	Semi standard non polar	33892256
Queretaroic acid,1TBDMS,isomer #3	CC1(CO)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4126.5	Semi standard non polar	33892256
Queretaroic acid,2TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4411.9	Semi standard non polar	33892256
Queretaroic acid,2TBDMS,isomer #2	CC1(CO)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4260.1	Semi standard non polar	33892256
Queretaroic acid,2TBDMS,isomer #3	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4325.8	Semi standard non polar	33892256
Queretaroic acid,3TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4463.6	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 - Queretaroic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-0014900000-e4c4cc7889c2dd670450	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Queretaroic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1000049000-ebf2031e1ad0333374be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Queretaroic acid 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 - Queretaroic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-6ab12dfeea8d967e606d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 20V, Positive-QTOF	splash10-0a4r-0001900000-a8eb7591d0723ddc1dcf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 40V, Positive-QTOF	splash10-0a59-4149800000-d5932048258cd7ab193a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 10V, Negative-QTOF	splash10-00di-0000900000-c54866b503ba4e7ab68e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 20V, Negative-QTOF	splash10-0kor-0001900000-f42fcc48adbfd9271859	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 40V, Negative-QTOF	splash10-0002-1005900000-4be075a08e6b5f3623c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 10V, Positive-QTOF	splash10-00di-0000900000-a425355fd8f68e6dc919	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 20V, Positive-QTOF	splash10-0avi-1202900000-7808b66fc425ed4c3e6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 40V, Positive-QTOF	splash10-053j-1955000000-e115a19bff6497045cde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 20V, Negative-QTOF	splash10-00di-0000900000-0c83e360efa63bcacca4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Queretaroic acid 40V, Negative-QTOF	splash10-0fk9-0001900000-3fc17774ca968db5d368	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013024

KNApSAcK ID

C00031116

Chemspider ID

4477681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319375

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Queretaroic acid (HMDB0034523)

MOL for HMDB0034523 (Queretaroic acid)

3D MOL for HMDB0034523 (Queretaroic acid)

3D SDF for HMDB0034523 (Queretaroic acid)

3D-SDF for HMDB0034523 (Queretaroic acid)

PDB for HMDB0034523 (Queretaroic acid)

3D PDB for HMDB0034523 (Queretaroic acid)

SMILES for HMDB0034523 (Queretaroic acid)

INCHI for HMDB0034523 (Queretaroic acid)

Structure for HMDB0034523 (Queretaroic acid)

3D Structure for HMDB0034523 (Queretaroic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra