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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:33:14 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034656

Secondary Accession Numbers

HMDB34656

Metabolite Identification

Common Name

(3xi,16xi,21xi)-12-Ursene-3,16,21-triol

Description

(3xi,16xi,21xi)-12-Ursene-3,16,21-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (3xi,16xi,21xi)-12-Ursene-3,16,21-triol.

Structure

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


  Mrv0541 05061307592D          

 33 37  0  0  0  0            999 V2000
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    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 22  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0034656
     RDKit          3D
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol
 83 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307592D          

 33 37  0  0  0  0            999 V2000
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 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25  5  1  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  6  1  0  0  0  0
 26 13  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034656

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-17-18(2)25-19-9-10-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,7)30(19,8)16-24(33)28(25,6)15-20(17)31/h9,17-18,20-25,31-33H,10-16H2,1-8H3

> <INCHI_KEY>
ILMQWRCMVKIVFV-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.80300038123963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,5,10-triol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.850536946666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.120717530025988

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.471625816173919

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716144

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
135.08879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-3,5,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034656
     RDKit          3D
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.3226   -3.0299   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -2.0042   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.9497   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -1.0631    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    0.4574   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.7330    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.7820    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    2.0763    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    2.7240   -0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    2.1906    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.2885    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.7927    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.0614    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.0240    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -0.8084    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    0.4979    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.3042    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5448    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.7717    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.8799    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -1.2612    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -2.3046   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.5755   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.6429   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    0.5209   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.2269   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5629   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.4922   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    1.2095    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    2.6394    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.4069    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -1.3974   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9583   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -3.3845   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -3.9368   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.6126   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -2.5509    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -1.1061   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621   -0.4402    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    1.1228   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    0.7766   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    1.1854    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -0.2236    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.4559    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.7747    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.5029   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    2.1069   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    3.2482    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.2811    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.9220    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    2.5104    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -2.0482    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.9362    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.6905    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    1.1378    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    1.3506    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.9968    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    2.2280    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -0.3469    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.1300    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -2.4522    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -2.5982    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -0.5866    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -2.7585    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.1821   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.2679   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -1.0672   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.1266   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939    0.8707   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    1.3608   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -1.2170   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.5583   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.0216   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.0397   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.5652   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    2.9161   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    2.8615   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    3.3641    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.0450    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.2588   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -1.5162   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -1.2961   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0908   -1.9114 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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  1  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  2  1  0
 31  6  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
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 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
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 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  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       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.921   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.621   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    8   17                                                       
CONECT    8    7   20                                                       
CONECT    9   12   19                                                       
CONECT   10   11   21                                                       
CONECT   11   10   25                                                       
CONECT   12    9   27                                                       
CONECT   13   18   26                                                       
CONECT   14   22   28                                                       
CONECT   15    1   16   18                                                  
CONECT   16    2   15   23                                                  
CONECT   17    7   23   28                                                  
CONECT   18   13   15   29                                                  
CONECT   19    9   24   25                                                  
CONECT   20    8   25   27                                                  
CONECT   21   10   24   30                                                  
CONECT   22   14   26   31                                                  
CONECT   23   16   17   26                                                  
CONECT   24    3    4   19   21                                             
CONECT   25    5   11   19   20                                             
CONECT   26    6   13   22   23                                             
CONECT   27   12   20   28   32                                             
CONECT   28   14   17   27   33                                             
CONECT   29   18                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   27                                                            
CONECT   33   28                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0034656
HETATM    1  C1  UNL     1       4.323  -3.030  -1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.163  -2.004  -0.436  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.215  -0.950  -0.486  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.110  -1.063   0.589  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.685   0.457  -0.544  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.679   0.733   0.578  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.564   0.782   1.842  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.105   2.076   0.394  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.701   2.724  -0.723  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.642   2.191   0.193  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.776   1.288   0.978  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.732   1.793   2.402  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.356  -0.061   1.020  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.524  -1.024   1.411  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.888  -0.808   1.786  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.475   0.498   1.381  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.934   0.304   0.983  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.764   1.545   1.186  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.563  -0.772   1.874  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.196  -1.880   1.068  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.136  -1.261   0.074  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.882  -2.305  -0.492  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.284  -0.575  -0.974  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.041  -1.643  -2.057  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.054   0.521  -1.603  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.948  -0.227  -0.415  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.125   0.563  -1.392  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.666   0.492  -0.921  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.627   1.210   0.405  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.987   2.639   0.129  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.739  -0.407   0.693  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.768  -1.397  -0.429  1.00  0.00           C  
HETATM   33  C30 UNL     1       2.306  -0.958  -1.753  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.350  -3.384  -1.911  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.868  -3.937  -1.157  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.979  -2.613  -2.330  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.261  -2.551   0.529  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.817  -1.106  -1.399  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.862  -0.440   0.430  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.573   1.123  -0.323  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.338   0.777  -1.526  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.554   1.185   1.615  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.571  -0.224   2.303  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.029   1.456   2.569  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.377   2.775   1.245  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.123   3.503  -0.949  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.425   2.107  -0.874  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.336   3.248   0.462  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.707   2.281   2.609  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.694   0.922   3.121  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.058   2.510   2.615  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.897  -2.048   1.469  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.896  -0.936   2.912  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.441  -1.690   1.379  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.530   1.138   2.313  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.679   1.351   1.830  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.172   1.997   0.292  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.164   2.228   1.846  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.432  -0.347   2.471  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.894  -1.130   2.664  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.841  -2.452   1.795  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.523  -2.598   0.626  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.846  -0.587   0.554  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.339  -2.759   0.260  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.115  -2.182  -1.842  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.931  -2.268  -2.189  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.888  -1.067  -3.010  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.617   0.127  -2.504  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.894   0.871  -0.930  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.460   1.361  -1.999  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.391  -1.217  -0.348  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.467   1.558  -1.623  1.00  0.00           H  
HETATM   73  H40 UNL     1      -2.135  -0.022  -2.352  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.100   1.040  -1.708  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.423  -0.565  -0.854  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.415   2.916  -0.812  1.00  0.00           H  
HETATM   77  H44 UNL     1      -2.007   2.861  -0.136  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.656   3.364   0.877  1.00  0.00           H  
HETATM   79  H46 UNL     1       3.081  -1.045   1.578  1.00  0.00           H  
HETATM   80  H47 UNL     1       2.113  -2.259  -0.110  1.00  0.00           H  
HETATM   81  H48 UNL     1       1.384  -1.516  -2.103  1.00  0.00           H  
HETATM   82  H49 UNL     1       3.075  -1.296  -2.516  1.00  0.00           H  
HETATM   83  H50 UNL     1       2.084   0.091  -1.911  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   32   37
CONECT    3    4    5   38
CONECT    4   39
CONECT    5    6   40   41
CONECT    6    7    8   31
CONECT    7   42   43   44
CONECT    8    9   10   45
CONECT    9   46
CONECT   10   11   47   48
CONECT   11   12   13   29
CONECT   12   49   50   51
CONECT   13   14   14   31
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   29   55
CONECT   17   18   19   26
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   26
CONECT   24   65   66   67
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
CONECT   31   32   79
CONECT   32   33   80
CONECT   33   81   82   83
END

HMDB0034656
     RDKit          3D
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.3226   -3.0299   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -2.0042   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.9497   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -1.0631    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    0.4574   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.7330    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.7820    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    2.0763    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    2.7240   -0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    2.1906    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.2885    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.7927    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.0614    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.0240    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -0.8084    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    0.4979    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.3042    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5448    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.7717    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.8799    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -1.2612    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -2.3046   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.5755   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.6429   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    0.5209   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.2269   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5629   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.4922   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    1.2095    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    2.6394    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.4069    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -1.3974   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9583   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -3.3845   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -3.9368   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.6126   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -2.5509    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -1.1061   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621   -0.4402    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    1.1228   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    0.7766   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    1.1854    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -0.2236    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.4559    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.7747    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.5029   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    2.1069   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    3.2482    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.2811    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.9220    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    2.5104    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -2.0482    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.9362    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.6905    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    1.1378    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    1.3506    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.9968    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    2.2280    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -0.3469    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.1300    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -2.4522    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -2.5982    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -0.5866    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -2.7585    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.1821   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.2679   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -1.0672   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.1266   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939    0.8707   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    1.3608   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -1.2170   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.5583   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.0216   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.0397   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.5652   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    2.9161   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    2.8615   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    3.3641    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.0450    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.2588   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -1.5162   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -1.2961   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0908   -1.9114 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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  1  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  2  1  0
 31  6  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.7162

Monoisotopic Molecular Weight

458.375995466

IUPAC Name

1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,5,10-triol

Traditional Name

1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-3,5,10-triol

CAS Registry Number

52084-05-6

SMILES

CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C

InChI Identifier

InChI=1S/C30H50O3/c1-17-18(2)25-19-9-10-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,7)30(19,8)16-24(33)28(25,6)15-20(17)31/h9,17-18,20-25,31-33H,10-16H2,1-8H3

InChI Key

ILMQWRCMVKIVFV-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
Hydroxysteroid
12-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034656)
Cell membrane (HMDB: HMDB0034656)

Cellular substructure

Extracellular (HMDB: HMDB0034656)
Membrane (HMDB: HMDB0034656)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034656)

Source

Endogenous

Endogenous (HMDB: HMDB0034656)

Animal

Animal (HMDB: HMDB0034656)

Exogenous

Food

Food (HMDB: HMDB0034656)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034656)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034656)

Cellular process

Cell signaling (HMDB: HMDB0034656)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034656)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034656)

Nutrient

Nutrient (HMDB: HMDB0034656)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034656)

Emulsifier (HMDB: HMDB0034656)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	244 - 250 °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	0.0056 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.85	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.09 m³·mol⁻¹	ChemAxon
Polarizability	55.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	207.784	31661259
DarkChem	[M-H]-	200.95	31661259
DeepCCS	[M-2H]-	247.122	30932474
DeepCCS	[M+Na]+	222.35	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol	CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C	3058.0	Standard polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol	CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C	3455.0	Standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol	CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C	3859.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,1TMS,isomer #1	CC1C(O[Si](C)(C)C)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	3880.3	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,1TMS,isomer #2	CC1C(O)CC2(C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	3881.4	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,1TMS,isomer #3	CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3878.8	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,2TMS,isomer #1	CC1C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	3922.5	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,2TMS,isomer #2	CC1C(O[Si](C)(C)C)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3937.1	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,2TMS,isomer #3	CC1C(O)CC2(C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3939.3	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,3TMS,isomer #1	CC1C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3832.3	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,1TBDMS,isomer #1	CC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	4108.7	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,1TBDMS,isomer #2	CC1C(O)CC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	4105.9	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,1TBDMS,isomer #3	CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4101.4	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,2TBDMS,isomer #1	CC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	4362.1	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,2TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4384.5	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,2TBDMS,isomer #3	CC1C(O)CC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4373.7	Semi standard non polar	33892256
(3xi,16xi,21xi)-12-Ursene-3,16,21-triol,3TBDMS,isomer #1	CC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4503.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-0003900000-e38b11e6e0c820df2f7e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol GC-MS (3 TMS) - 70eV, Positive	splash10-0bt9-1000059000-4c6aefb56e4da01d97b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 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 - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 10V, Positive-QTOF	splash10-006x-0000900000-97c9e7c76624645c455b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 20V, Positive-QTOF	splash10-00dl-0102900000-ff454ebfc799ab037da3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 40V, Positive-QTOF	splash10-074i-3375900000-a06669530f608d09c2da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 10V, Negative-QTOF	splash10-0a4i-0000900000-e1b09ca4dd1d5e308df6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 20V, Negative-QTOF	splash10-052r-0000900000-255d265305a8bbde2976	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 40V, Negative-QTOF	splash10-0096-0003900000-303a7159c0805750390c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 10V, Positive-QTOF	splash10-0a4l-0000900000-458b063db7b0b9e8ef4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 20V, Positive-QTOF	splash10-0abc-0643900000-d21aa03eeda71b4983d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 40V, Positive-QTOF	splash10-007c-1940000000-2e11c9165cdd42b7e8c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 10V, Negative-QTOF	splash10-0a4i-0000900000-2e8eabc98b7e3f409adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 20V, Negative-QTOF	splash10-0a4i-0000900000-80d7372c83503ec36bcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,16xi,21xi)-12-Ursene-3,16,21-triol 40V, Negative-QTOF	splash10-0a4i-0000900000-5e92af0c1fc6f3253205	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

FDB013180

KNApSAcK ID

Not Available

Chemspider ID

35013760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751600

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 (3xi,16xi,21xi)-12-Ursene-3,16,21-triol (HMDB0034656)

MOL for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

3D MOL for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

3D SDF for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

3D-SDF for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

PDB for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

3D PDB for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

SMILES for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

INCHI for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

Structure for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

3D Structure for HMDB0034656 ((3xi,16xi,21xi)-12-Ursene-3,16,21-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra