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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:57:37 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035912

Secondary Accession Numbers

HMDB35912

Metabolite Identification

Common Name

Pomonic acid

Description

Pomonic acid, also known as pomonate, 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 Pomonic acid.

Structure

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


  Mrv0541 05061308472D          

 34 38  0  0  0  0            999 V2000
    6.4586    3.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4619    3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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 31 22  2  0  0  0  0
 32 24  2  0  0  0  0
 33 24  1  0  0  0  0
 34 29  1  0  0  0  0
M  END

HMDB0035912
     RDKit          3D
Pomonic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308472D          

 34 38  0  0  0  0            999 V2000
    6.4586    3.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 22  2  0  0  0  0
 32 24  2  0  0  0  0
 33 24  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035912

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)

> <INCHI_KEY>
KQTSQSVDAUIWJH-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74993065586966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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>
6.17

> <JCHEM_LOGP>
5.908079620333333

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485548377045905

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64341737698912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036274620861472

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
134.4808

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035912
     RDKit          3D
Pomonic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
    5.7174    2.2227    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.8356    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    0.0373   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.4692   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.0736   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -2.3708    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -2.5313    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -3.2834   -0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.4974   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.4732   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.0882   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.8833   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.0159    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2879    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    0.5081    1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -0.3677    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -0.5091    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.8336    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    0.4747    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.4871    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    1.2221    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    2.1178   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -0.2129   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -0.2830   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -0.9995    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -0.8134   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -0.4287   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.7359   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1261   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.5807   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.2344    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    1.0205    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    2.2506    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    1.3587    2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    2.8061    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    2.6708   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    2.1451    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    0.3964    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.5907   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8637    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -1.3256   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.2488   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -4.1233   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.5941   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.9969   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7475   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.2517   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.7106   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    0.8247   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    1.9498   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    0.3747    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.5644    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.0710    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -1.3465    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -2.6819    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -1.9527    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -1.7601    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -0.0159    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.0405    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    1.6237    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    2.5405    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227   -1.2619   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    0.5767   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -0.1743   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -0.7068    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -2.0638    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -0.7255    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -1.9101   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -0.9886   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.6386   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.5675   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.7893   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.7518   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    2.2774   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    1.9199   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.8517    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    3.1553    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    2.3002   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    2.3738    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.9244    3.0196 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  2  1  0
 31  5  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  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      12.056   7.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.044  -3.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.064  -3.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.388   1.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.389  -0.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.104   1.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.206   4.546   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.055   3.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.721   2.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.390   4.813   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.721  -2.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.720   0.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.054   0.963   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.055  -1.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.390   3.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.722   0.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.056   0.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.056   5.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.389   2.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.388  -1.347   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.721   0.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.720  -1.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.722   3.273   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.390   1.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.054  -2.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.388   0.193   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.389   0.963   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.055   0.193   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.722   4.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.056   2.503   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.387  -2.117   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.390   0.193   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.723   2.503   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.196   6.260   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   21                                                       
CONECT   10   15   18                                                       
CONECT   11   14   20                                                       
CONECT   12   13   22                                                       
CONECT   13   12   26                                                       
CONECT   14   11   28                                                       
CONECT   15   10   30                                                       
CONECT   16   17   27                                                       
CONECT   17   16   30                                                       
CONECT   18    1   10   29                                                  
CONECT   19    8   23   27                                                  
CONECT   20   11   25   26                                                  
CONECT   21    9   26   28                                                  
CONECT   22   12   25   31                                                  
CONECT   23   19   29   30                                                  
CONECT   24   30   32   33                                                  
CONECT   25    2    3   20   22                                             
CONECT   26    4   13   20   21                                             
CONECT   27    5   16   19   28                                             
CONECT   28    6   14   21   27                                             
CONECT   29    7   18   23   34                                             
CONECT   30   15   17   23   24                                             
CONECT   31   22                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035912
HETATM    1  C1  UNL     1       5.717   2.223   0.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.097   0.836   1.014  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.627   0.037  -0.104  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.598  -0.469  -1.064  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.386  -1.074  -0.366  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.967  -2.371   0.192  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.933  -2.531   1.432  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.491  -3.283  -0.685  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.444  -1.497  -1.430  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.978  -1.473  -1.108  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.624  -0.088  -0.618  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.061   0.883  -1.684  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.373   0.016   0.649  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.742   0.288   1.765  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.745   0.508   1.870  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.415  -0.368   0.796  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.879  -0.509   0.954  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.003  -1.834   1.790  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.534   0.475   1.889  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.454   1.487   1.360  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.019   1.222   0.010  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.415   2.118  -0.713  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.043  -0.213  -0.345  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.613  -0.283  -1.764  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.031  -1.000   0.515  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.655  -0.813  -0.286  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.965  -0.429  -1.569  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.494  -0.736  -1.564  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.860   0.126  -0.488  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.133   1.581  -0.695  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.848  -0.234   0.734  1.00  0.00           C  
HETATM   32  C29 UNL     1       3.604   1.020   1.063  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.148   2.251   0.331  1.00  0.00           C  
HETATM   34  O4  UNL     1       3.352   1.359   2.426  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.384   2.806   1.823  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.435   2.671  -0.021  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.826   2.145   0.985  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.416   0.396   1.994  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.385   0.591  -0.699  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.176  -0.864   0.290  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.081  -1.326  -1.624  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.339   0.249  -1.855  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.918  -4.123  -0.318  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.624  -2.594  -1.729  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.649  -0.997  -2.425  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.459  -1.747  -2.049  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.830  -2.252  -0.309  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.429   0.711  -2.597  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.079   0.825  -2.021  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.881   1.950  -1.437  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.274   0.375   2.701  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.905   1.564   1.744  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.011   0.071   2.855  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.845  -1.346   0.944  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.717  -2.682   1.169  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.043  -1.953   2.097  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.322  -1.760   2.644  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.067  -0.016   2.762  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.722   1.040   2.432  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.377   1.624   2.009  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.029   2.540   1.370  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.423  -1.262  -2.228  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.265   0.577  -2.376  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.719  -0.174  -1.710  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.022  -0.707   1.559  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.852  -2.064   0.324  1.00  0.00           H  
HETATM   67  H33 UNL     1      -7.055  -0.725   0.123  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.853  -1.910  -0.409  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.389  -0.989  -2.447  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.066   0.639  -1.840  1.00  0.00           H  
HETATM   71  H37 UNL     1      -1.117  -0.568  -2.571  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.400  -1.789  -1.236  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.205   1.752  -0.383  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.545   2.277  -0.102  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.105   1.920  -1.747  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.034  -0.852   1.689  1.00  0.00           H  
HETATM   77  H43 UNL     1       3.627   3.155   0.805  1.00  0.00           H  
HETATM   78  H44 UNL     1       3.399   2.300  -0.723  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.067   2.374   0.578  1.00  0.00           H  
HETATM   80  H46 UNL     1       4.007   0.924   3.020  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   32   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    9   31
CONECT    6    7    7    8
CONECT    8   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   13   29
CONECT   12   48   49   50
CONECT   13   14   14   31
CONECT   14   15   51
CONECT   15   16   52   53
CONECT   16   17   29   54
CONECT   17   18   19   26
CONECT   18   55   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   62   63   64
CONECT   25   65   66   67
CONECT   26   27   68
CONECT   27   28   69   70
CONECT   28   29   71   72
CONECT   29   30
CONECT   30   73   74   75
CONECT   31   32   76
CONECT   32   33   34
CONECT   33   77   78   79
CONECT   34   80
END

HMDB0035912
     RDKit          3D
Pomonic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
    5.7174    2.2227    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.8356    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    0.0373   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.4692   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.0736   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -2.3708    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -2.5313    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -3.2834   -0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.4974   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.4732   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.0882   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.8833   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.0159    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2879    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    0.5081    1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -0.3677    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -0.5091    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.8336    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    0.4747    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.4871    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    1.2221    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    2.1178   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -0.2129   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -0.2830   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -0.9995    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -0.8134   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -0.4287   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.7359   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1261   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.5807   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.2344    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    1.0205    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    2.2506    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    1.3587    2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    2.8061    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    2.6708   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    2.1451    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    0.3964    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.5907   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8637    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -1.3256   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.2488   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -4.1233   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.5941   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.9969   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7475   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.2517   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.7106   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    0.8247   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    1.9498   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    0.3747    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.5644    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.0710    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -1.3465    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -2.6819    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -1.9527    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -1.7601    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -0.0159    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.0405    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    1.6237    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    2.5405    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227   -1.2619   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    0.5767   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -0.1743   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -0.7068    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -2.0638    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -0.7255    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -1.9101   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -0.9886   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.6386   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.5675   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.7893   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.7518   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    2.2774   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    1.9199   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.8517    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    3.1553    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    2.3002   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    2.3738    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.9244    3.0196 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  2  1  0
 31  5  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pomonate	Generator
19-Hydroxy-3-oxo-12-ursen-28-Oic acid	HMDB
1-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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

1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

CAS Registry Number

13849-90-6

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)

InChI Key

KQTSQSVDAUIWJH-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
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
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: HMDB0035912)

Source

Endogenous

Endogenous (HMDB: HMDB0035912)

Plant

Plant (HMDB: HMDB0035912)

Animal

Animal (HMDB: HMDB0035912)

Exogenous

Food

Food (HMDB: HMDB0035912)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0035912)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035912)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035912)

Lipid metabolism pathway (HMDB: HMDB0035912)

Cellular process

Cell signaling (HMDB: HMDB0035912)

Biochemical process

Lipid transport (HMDB: HMDB0035912)

Role

Biological role

Energy source (HMDB: HMDB0035912)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035912)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 °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	0.0013 g/L	ALOGPS
logP	6.17	ALOGPS
logP	5.91	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	54.75 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]+	209.493	31661259
DarkChem	[M-H]-	201.705	31661259
DeepCCS	[M-2H]-	248.886	30932474
DeepCCS	[M+Na]+	224.437	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pomonic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O	3289.7	Standard polar	33892256
Pomonic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O	3643.8	Standard non polar	33892256
Pomonic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O	3910.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pomonic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	3963.9	Semi standard non polar	33892256
Pomonic acid,1TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O	3850.2	Semi standard non polar	33892256
Pomonic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	3938.8	Semi standard non polar	33892256
Pomonic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	3833.1	Semi standard non polar	33892256
Pomonic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	3903.3	Semi standard non polar	33892256
Pomonic acid,2TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	3814.8	Semi standard non polar	33892256
Pomonic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	3797.4	Semi standard non polar	33892256
Pomonic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	3594.8	Standard non polar	33892256
Pomonic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4174.8	Semi standard non polar	33892256
Pomonic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O	4101.5	Semi standard non polar	33892256
Pomonic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4158.6	Semi standard non polar	33892256
Pomonic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4287.1	Semi standard non polar	33892256
Pomonic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4322.1	Semi standard non polar	33892256
Pomonic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4266.3	Semi standard non polar	33892256
Pomonic acid,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4428.1	Semi standard non polar	33892256
Pomonic acid,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4194.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pomonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abm-2052900000-332254c1dd79cfe415a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomonic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f72-1010292000-7ea8ae6961acb22381c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomonic 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 - Pomonic acid 10V, Positive-QTOF	splash10-0udi-0000900000-2309a2ceb8c6884ced98	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 20V, Positive-QTOF	splash10-0zg0-0003900000-7242cfef97824f5d5240	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 40V, Positive-QTOF	splash10-0a4i-2149600000-2665d071d12f7b7de3ba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 10V, Negative-QTOF	splash10-014i-0000900000-0d8585369f1cf8690c83	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 20V, Negative-QTOF	splash10-0kxr-0000900000-83f6417866cc823e2fcb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 40V, Negative-QTOF	splash10-0pb9-2000900000-64484225d6c600a69b04	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 10V, Negative-QTOF	splash10-014i-0000900000-d60788820b8857f5a5d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 20V, Negative-QTOF	splash10-014i-0000900000-6605cfafcda59af9c211	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 40V, Negative-QTOF	splash10-014i-1002900000-a2b5472c3464f58cd19d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 10V, Positive-QTOF	splash10-00di-0000900000-c088dd62b7c567ddd292	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 20V, Positive-QTOF	splash10-0uk9-0219800000-abbd049256f7a273b579	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pomonic acid 40V, Positive-QTOF	splash10-0zfr-5819000000-c7593d67edaa9b16c706	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

FDB014701

KNApSAcK ID

C00033322

Chemspider ID

35014048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314449

PDB ID

Not Available

ChEBI ID

Not Available

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

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 Pomonic acid (HMDB0035912)

MOL for HMDB0035912 (Pomonic acid)

3D MOL for HMDB0035912 (Pomonic acid)

3D SDF for HMDB0035912 (Pomonic acid)

3D-SDF for HMDB0035912 (Pomonic acid)

PDB for HMDB0035912 (Pomonic acid)

3D PDB for HMDB0035912 (Pomonic acid)

SMILES for HMDB0035912 (Pomonic acid)

INCHI for HMDB0035912 (Pomonic acid)

Structure for HMDB0035912 (Pomonic acid)

3D Structure for HMDB0035912 (Pomonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra