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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:01:05 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038683

Secondary Accession Numbers

HMDB38683

Metabolite Identification

Common Name

19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid

Description

19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid.

Structure

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


  Mrv0541 06301300172D          

 34 38  0  0  0  0            999 V2000
   -2.4438   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0149   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3004    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1285   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8430   -0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5574   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4140    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 12 28  2  0  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 20 34  1  6  0  0  0
M  END

HMDB0038683
     RDKit          3D
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
 76 80  0  0  0  0  0  0  0  0999 V2000
    5.9251   -0.1973    2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.3960    1.1026 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 06301300172D          

 34 38  0  0  0  0            999 V2000
   -2.4438   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 12 28  2  0  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038683

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
LEDUTIHVUWXGHW-FNJHRCSHSA-N

> <FORMULA>
C29H42O5

> <MOLECULAR_WEIGHT>
470.6408

> <EXACT_MASS>
470.303224454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.06844049955782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-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>
4.37

> <JCHEM_LOGP>
5.0445271033333325

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485300859354755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455886317126839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0363774201550555

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
130.6497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,11,12,12b,14b-dodecahydro-2H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038683
     RDKit          3D
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
 76 80  0  0  0  0  0  0  0  0999 V2000
    5.9251   -0.1973    2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.3960    1.1026 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6355    0.3907   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.9718   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.1339   -1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6215   -0.9263   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.0286   -3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.8536   -1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    1.0616   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.4281   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -0.6263   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.3913    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.1012    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.0085    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.1683    2.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.3328    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.7959   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9739   -2.1562    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -0.8598   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.8524   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -0.5176   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2652   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -1.1053   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -0.6952    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.1330   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447    1.4160   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    2.2262   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.8190   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.6406    0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1365    1.1150    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.5052    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.0934    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.3124    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.9449    2.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.4485    3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    0.2263    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -1.1592    2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -1.4739    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -0.2031   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    1.2432    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.0182   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    1.0494   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.6472   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    1.3433   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    2.0138   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.0235   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2357   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.6149   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0605    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.2573   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7594   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.0748    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -2.8023   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.8602   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.1189   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.1063   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.8279   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -1.3774    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576   -0.7104   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -0.9658   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -2.1751   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087   -1.1699    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.1839    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -1.4635    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    2.6591   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    3.0503    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    2.6749   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.6707   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.3086    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.7819    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    1.7979    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.6242    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    1.9171    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.8149    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.3828    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -0.4898    3.3751 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  6
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 12 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  2  1  0
 31  5  1  0
 17 11  1  0
 29 21  1  0
 29 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  6
  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
 11 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      -4.562  -1.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.895  -2.503   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.895  -4.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.562  -4.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.228  -4.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.228  -2.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.894  -1.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.894  -4.813   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.561  -4.043   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.561  -2.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.561   0.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.894  -0.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.773  -1.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.773  -0.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.107   0.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.107  -2.503   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.440  -1.733   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.440  -0.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.440   2.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.107   2.118   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.774   0.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.774   2.118   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.229  -4.813   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.562  -6.353   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.895  -5.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.228  -0.963   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.561  -0.963   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.228   0.578   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.774  -0.962   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.108  -0.192   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.774  -2.502   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.440   4.428   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.773   2.888   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.440   1.348   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   28                                                  
CONECT   13   10   14   16                                                  
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   32                                                  
CONECT   20   15   19   33   34                                             
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   20                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0038683
HETATM    1  C1  UNL     1       5.925  -0.197   2.370  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.135  -0.396   1.103  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.635   0.391  -0.056  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.587   0.972  -0.926  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.334   0.134  -1.046  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.622  -0.926  -2.049  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.985  -1.029  -3.130  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.630  -1.854  -1.806  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.313   1.062  -1.674  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.976   0.428  -1.905  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.624  -0.626  -0.927  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.394  -0.391   0.347  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.868  -0.101   1.504  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.606   0.009   1.573  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.191  -0.168   2.655  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.243   0.333   0.278  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.842  -0.796  -0.645  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.974  -2.156   0.048  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.666  -0.860  -1.884  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.126  -0.852  -1.575  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.494  -0.518  -0.174  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.994  -0.265  -0.144  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.706  -1.105  -1.210  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.598  -0.695   1.188  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.359   1.133  -0.372  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.545   1.416  -0.339  1.00  0.00           O  
HETATM   27  C23 UNL     1      -4.403   2.226  -0.637  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.979   1.819  -0.621  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.690   0.641   0.314  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.137   1.115   1.691  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.885  -0.505   0.234  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.663  -0.093   1.416  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.494   1.312   1.889  1.00  0.00           C  
HETATM   34  O5  UNL     1       3.421  -0.945   2.513  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.378   0.449   3.103  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.935   0.226   2.177  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.108  -1.159   2.911  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.169  -1.474   0.851  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.355  -0.203  -0.665  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.250   1.243   0.359  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.372   2.018  -0.632  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.011   1.049  -1.971  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.400  -2.647  -1.226  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.724   1.343  -2.667  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.243   2.014  -1.095  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.897  -0.023  -2.939  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.217   1.236  -1.873  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.996  -1.615  -1.352  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.444   0.060   2.433  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.719   1.257  -0.096  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.023  -2.759  -0.048  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.153  -2.075   1.117  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.732  -2.802  -0.448  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.446  -1.860  -2.364  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.386  -0.119  -2.662  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.609  -0.106  -2.244  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.635  -1.828  -1.827  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.367  -1.377   0.548  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.558  -0.710  -2.218  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.804  -0.966  -0.985  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.508  -2.175  -1.089  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.609  -1.170   1.035  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.796   0.184   1.842  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.978  -1.463   1.682  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.705   2.659  -1.636  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.610   3.050   0.089  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.387   2.675  -0.182  1.00  0.00           H  
HETATM   68  H34 UNL     1      -2.598   1.671  -1.627  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.453   0.309   2.347  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.346   1.782   2.113  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.032   1.798   1.592  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.045  -1.624   0.134  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.439   1.917   1.755  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.639   1.815   1.393  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.309   1.383   2.986  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.585  -0.490   3.375  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   17   48
CONECT   12   13   13   31
CONECT   13   14   49
CONECT   14   15   15   16
CONECT   16   17   29   50
CONECT   17   18   19
CONECT   18   51   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   29   58
CONECT   22   23   24   25
CONECT   23   59   60   61
CONECT   24   62   63   64
CONECT   25   26   26   27
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30
CONECT   30   69   70   71
CONECT   31   32   72
CONECT   32   33   34
CONECT   33   73   74   75
CONECT   34   76
END

HMDB0038683
     RDKit          3D
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
 76 80  0  0  0  0  0  0  0  0999 V2000
    5.9251   -0.1973    2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.3960    1.1026 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6355    0.3907   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.9718   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.1339   -1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6215   -0.9263   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.0286   -3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.8536   -1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    1.0616   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.4281   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -0.6263   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.3913    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.1012    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.0085    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.1683    2.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.3328    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.7959   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9739   -2.1562    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -0.8598   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.8524   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -0.5176   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2652   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -1.1053   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -0.6952    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.1330   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447    1.4160   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    2.2262   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.8190   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.6406    0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1365    1.1150    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.5052    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.0934    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.3124    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.9449    2.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.4485    3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    0.2263    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -1.1592    2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -1.4739    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -0.2031   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    1.2432    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.0182   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    1.0494   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.6472   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    1.3433   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    2.0138   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.0235   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2357   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.6149   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0605    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.2573   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7594   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.0748    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -2.8023   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.8602   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.1189   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.1063   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.8279   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -1.3774    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576   -0.7104   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -0.9658   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -2.1751   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087   -1.1699    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.1839    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -1.4635    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    2.6591   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    3.0503    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    2.6749   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.6707   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.3086    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.7819    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    1.7979    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.6242    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    1.9171    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.8149    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.3828    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -0.4898    3.3751 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  6
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 12 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  2  1  0
 31  5  1  0
 17 11  1  0
 29 21  1  0
 29 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  6
  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
 11 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oate	Generator
19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oic acid	Generator
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-Oate	Generator
19Α-19-hydroxy-3,11-dioxo-12-ursen-28-Oate	Generator
19Α-19-hydroxy-3,11-dioxo-12-ursen-28-Oic acid	Generator
(1R,2R,4AR,6BS,12as)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-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

C₂₉H₄₂O₅

Average Molecular Weight

470.6408

Monoisotopic Molecular Weight

470.303224454

IUPAC Name

(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-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

(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,11,12,12b,14b-dodecahydro-2H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28-,29+/m1/s1

InChI Key

LEDUTIHVUWXGHW-FNJHRCSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038683)
Membrane (HMDB: HMDB0038683)

Source

Exogenous

Exogenous (HMDB: HMDB0038683)

Food

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0038683)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 - 287 °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	0.003 g/L	ALOGPS
logP	4.37	ALOGPS
logP	5.04	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	130.65 m³·mol⁻¹	ChemAxon
Polarizability	53.07 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
DeepCCS	[M-2H]-	242.418	30932474
DeepCCS	[M+Na]+	217.841	30932474
AllCCS	[M+H]+	211.3	32859911
AllCCS	[M+H-H2O]+	209.6	32859911
AllCCS	[M+NH4]+	212.9	32859911
AllCCS	[M+Na]+	213.4	32859911
AllCCS	[M-H]-	213.2	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.1 minutes	32390414
Predicted by Siyang on May 30, 2022	17.4317 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3085.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	753.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	848.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1357.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	583.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1680.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	191.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	373.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid	C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O	4028.6	Standard polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid	C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O	3484.9	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid	C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O	4063.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C	4038.4	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O	3948.2	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O	3972.3	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O	4037.6	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C	3939.1	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C	3913.3	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C	3957.7	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O	3850.5	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #5	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O	3898.2	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O	3793.6	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C	3812.6	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C	3832.6	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C	3858.2	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C	3726.0	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C	3710.2	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C	3758.3	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O	3697.2	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O	3730.6	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,4TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C	3639.6	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,4TMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C	3758.3	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C	4241.3	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O	4188.6	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O	4197.8	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O	4251.4	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C	4389.8	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4330.4	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C	4407.3	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O	4295.8	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #5	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O	4370.9	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O	4237.2	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4430.9	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #1	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4560.3	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C	4515.4	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C	4332.2	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4319.9	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4343.5	Standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O	4331.5	Semi standard non polar	33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O	4316.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-059g-3153900000-72f62a169650037abe9c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f72-1210292000-2508854cf04880596923	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic 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 - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-0udi-0000900000-90e9c87426fdf4760f4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0zi9-0002900000-f4f462df0e24a743011a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-056r-3217900000-2a4f711ed27d6fce39a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-014i-0000900000-d21e0a7f5a2a494f8692	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-0kxr-0000900000-736be1f989219c5d856e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-0pb9-2001900000-dc1ff53df0f49eea1947	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-0fk9-0000900000-97a22fc8069d5eaa11cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0a4i-0002900000-d09503e6ec8561eba273	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-05gi-7219100000-db515ad02bd8cb8ad99f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-014i-0000900000-80daa39ed61599c50028	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-014i-0000900000-44b4331ec158109070a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-0aor-0000900000-ea3ae5c06c356df42c5f	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

FDB018087

KNApSAcK ID

Not Available

Chemspider ID

35014633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

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

Showing metabocard for 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid (HMDB0038683)

MOL for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

3D MOL for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

3D SDF for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

3D-SDF for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

PDB for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

3D PDB for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

SMILES for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

INCHI for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

Structure for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

3D Structure for HMDB0038683 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra