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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:05:03 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036018

Secondary Accession Numbers

HMDB36018

Metabolite Identification

Common Name

Mangiferdesmethylursanone

Description

Mangiferdesmethylursanone belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Mangiferdesmethylursanone has been detected, but not quantified in, fruits. This could make mangiferdesmethylursanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mangiferdesmethylursanone.

Structure

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


  Mrv0541 02241208122D          

 31 35  0  0  0  0            999 V2000
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M  END

HMDB0036018
     RDKit          3D
Mangiferdesmethylursanone
 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.7177    0.6327    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241208122D          

 31 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036018

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3

> <INCHI_KEY>
KUBDEHGZXKPATK-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.88498767276947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
6.763436104333333

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.9621704423686

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.89873741939677

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0934920706216507

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.35239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036018
     RDKit          3D
Mangiferdesmethylursanone
 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.7177    0.6327    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    1.0536    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.0326    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    1.0331    1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -0.1571   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.6400   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    0.0867   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    1.4760   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -0.5726   -2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -1.3575   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.9448   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -2.0905    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.2697    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    1.5228   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    1.5214    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.3493   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    0.5948   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    2.0689   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    0.3737   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -0.3471   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    0.2564   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    0.8746   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    0.0125    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.0311    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -1.2960    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -0.2887    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.4700    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.9786    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.9108    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -2.1849   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    0.0795    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    1.1152    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.9022    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.4836    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    2.0687    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    2.0157    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489    0.2058    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136   -1.0024    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    0.0754   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -1.7325   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.5554   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    1.6051   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    2.2783   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.6885   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -1.2428   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.1609   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3155   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4486   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -1.7169    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -2.6264    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.8892    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    0.3211    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.6910   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.3732    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    2.5049   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.5572    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.3889   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.3923    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    2.2278    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    2.7014   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.1332   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.3501   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.4280   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -0.1267   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.6163    2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.5884    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    1.7758    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -2.0758    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -1.5087    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212   -1.1657    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.3036    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -1.1541    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.4985    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.4403    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -2.0459    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -2.8988    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.8467   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.0567   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.9360    0.7344 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31  2  1  0
 31  7  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 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
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 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
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.669  -3.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.669  -1.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -0.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -3.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335  -3.951   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.003  -3.951   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.104  -5.285   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.565  -5.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667  -0.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -1.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -3.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   0.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667  -3.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001  -0.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   0.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667   1.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.667  -0.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.335   1.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.669   0.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.669  -0.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.335  -1.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.335   2.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.003   1.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.003   2.976   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.669   3.745   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.669   5.285   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.001   3.745   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.003  -0.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.001  -2.411   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6   15                                                  
CONECT    6    1    5    8    9                                             
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    4   12   14                                                  
CONECT   12   11   13   16   19                                             
CONECT   13   12   15                                                       
CONECT   14   11   18                                                       
CONECT   15    5   13                                                       
CONECT   16   12   17   23   31                                             
CONECT   17   16   18   20                                                  
CONECT   18   14   17                                                       
CONECT   19   12                                                            
CONECT   20   17   21   24                                                  
CONECT   21   20   22   25   30                                             
CONECT   22   21   23                                                       
CONECT   23   16   22                                                       
CONECT   24   20   27   29                                                  
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   24   26   28                                                  
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   21                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0036018
HETATM    1  C1  UNL     1      -3.718   0.633   2.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.835   1.054   1.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.264   1.033   0.655  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.054   1.033   1.834  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.661  -0.157  -0.126  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.731  -0.640  -1.159  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.376   0.087  -1.120  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.642   1.476  -1.662  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.375  -0.573  -2.007  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.307  -1.357  -1.369  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.836  -0.945  -0.011  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.257  -2.090   0.936  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.522   0.270   0.518  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.995   1.523  -0.052  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.521   1.521   0.183  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.207   0.349  -0.477  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.670   0.595  -0.414  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.961   2.069  -0.075  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.358   0.374  -1.758  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.687  -0.347  -1.596  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.429   0.256  -0.434  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.454   0.875  -0.547  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.761   0.013   0.902  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.064   1.031   1.920  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.421  -1.296   1.389  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.342  -0.289   0.609  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.483  -0.470   1.821  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.118  -0.979   1.558  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.688  -0.911   0.097  1.00  0.00           C  
HETATM   30  C28 UNL     1       1.157  -2.185  -0.544  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.996   0.080   0.330  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.851   1.115   3.056  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.626   0.902   3.152  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.601  -0.484   2.626  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.394   2.069   1.068  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.542   2.016   0.170  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.549   0.206   1.947  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.914  -1.002   0.579  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.646   0.075  -0.622  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.493  -1.733  -1.012  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.095  -0.555  -2.202  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.691   1.605  -2.033  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.440   2.278  -0.958  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.015   1.688  -2.579  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.975  -1.243  -2.702  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.937   0.161  -2.754  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.399  -1.315  -2.044  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.606  -2.449  -1.418  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.549  -1.717   1.915  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.156  -2.626   0.505  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.478  -2.889   0.961  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.368   0.321   1.636  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.120   1.691  -1.112  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.369   2.373   0.574  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.813   2.505  -0.294  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.646   1.557   1.272  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.896   0.389  -1.562  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.488   2.392   0.845  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.048   2.228   0.028  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.704   2.701  -0.978  1.00  0.00           H  
HETATM   61  H30 UNL     1       2.721  -0.133  -2.491  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.629   1.350  -2.261  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.596  -1.428  -1.532  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.314  -0.127  -2.495  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.558   0.616   2.853  1.00  0.00           H  
HETATM   66  H35 UNL     1       4.187   1.588   2.330  1.00  0.00           H  
HETATM   67  H36 UNL     1       5.834   1.776   1.555  1.00  0.00           H  
HETATM   68  H37 UNL     1       5.100  -2.076   0.677  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.117  -1.509   2.437  1.00  0.00           H  
HETATM   70  H39 UNL     1       6.521  -1.166   1.350  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.391  -1.304   0.106  1.00  0.00           H  
HETATM   72  H41 UNL     1       3.070  -1.154   2.508  1.00  0.00           H  
HETATM   73  H42 UNL     1       2.468   0.499   2.405  1.00  0.00           H  
HETATM   74  H43 UNL     1       0.416  -0.440   2.230  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.089  -2.046   1.933  1.00  0.00           H  
HETATM   76  H45 UNL     1       1.637  -2.899   0.196  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.310  -2.847  -0.913  1.00  0.00           H  
HETATM   78  H47 UNL     1       1.762  -2.057  -1.457  1.00  0.00           H  
HETATM   79  H48 UNL     1      -3.257  -0.936   0.734  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   31   35
CONECT    3    4    5   36
CONECT    4   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   31
CONECT    8   42   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   29
CONECT   12   49   50   51
CONECT   13   14   31   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   29   57
CONECT   17   18   19   26
CONECT   18   58   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   22   23
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   79
END

HMDB0036018
     RDKit          3D
Mangiferdesmethylursanone
 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.7177    0.6327    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    1.0536    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.0326    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    1.0331    1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -0.1571   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.6400   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    0.0867   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    1.4760   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -0.5726   -2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -1.3575   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.9448   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -2.0905    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.2697    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    1.5228   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    1.5214    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.3493   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    0.5948   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    2.0689   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    0.3737   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -0.3471   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    0.2564   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    0.8746   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    0.0125    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.0311    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -1.2960    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -0.2887    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.4700    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.9786    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.9108    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -2.1849   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    0.0795    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    1.1152    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.9022    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.4836    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    2.0687    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    2.0157    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489    0.2058    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136   -1.0024    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    0.0754   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -1.7325   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.5554   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    1.6051   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    2.2783   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.6885   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -1.2428   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.1609   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3155   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4486   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -1.7169    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -2.6264    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.8892    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    0.3211    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.6910   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.3732    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    2.5049   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.5572    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.3889   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.3923    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    2.2278    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    2.7014   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.1332   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.3501   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.4280   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -0.1267   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.6163    2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.5884    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    1.7758    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -2.0758    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -1.5087    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212   -1.1657    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.3036    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -1.1541    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.4985    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.4403    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -2.0459    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -2.8988    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.8467   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.0567   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.9360    0.7344 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31  2  1  0
 31  7  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 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
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 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
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.6902

Monoisotopic Molecular Weight

428.36543078

IUPAC Name

11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one

Traditional Name

11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydropicen-3-one

CAS Registry Number

259144-62-2

SMILES

CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12

InChI Identifier

InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3

InChI Key

KUBDEHGZXKPATK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036018)

Cellular substructure

Extracellular (HMDB: HMDB0036018)
Membrane (HMDB: HMDB0036018)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036018)

Source

Endogenous

Endogenous (HMDB: HMDB0036018)

Plant

Plant (HMDB: HMDB0036018)

Exogenous

Food

Food (HMDB: HMDB0036018)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036018)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036018)

Nutrient

Nutrient (HMDB: HMDB0036018)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036018)

Emulsifier (HMDB: HMDB0036018)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 229 °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	6.1e-05 g/L	ALOGPS
logP	5.42	ALOGPS
logP	6.76	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	18.9	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.35 m³·mol⁻¹	ChemAxon
Polarizability	52.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.087	31661259
DarkChem	[M-H]-	195.985	31661259
DeepCCS	[M-2H]-	245.602	30932474
DeepCCS	[M+Na]+	220.83	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	209.0	32859911
AllCCS	[M+HCOO]-	211.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mangiferdesmethylursanone	CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12	2359.7	Standard polar	33892256
Mangiferdesmethylursanone	CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12	3514.3	Standard non polar	33892256
Mangiferdesmethylursanone	CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12	3603.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mangiferdesmethylursanone,1TMS,isomer #1	CC1C(O[Si](C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	3589.2	Semi standard non polar	33892256
Mangiferdesmethylursanone,1TMS,isomer #2	CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3531.2	Semi standard non polar	33892256
Mangiferdesmethylursanone,2TMS,isomer #1	CC1C(O[Si](C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3545.3	Semi standard non polar	33892256
Mangiferdesmethylursanone,2TMS,isomer #1	CC1C(O[Si](C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3318.8	Standard non polar	33892256
Mangiferdesmethylursanone,1TBDMS,isomer #1	CC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	3795.9	Semi standard non polar	33892256
Mangiferdesmethylursanone,1TBDMS,isomer #2	CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	3746.3	Semi standard non polar	33892256
Mangiferdesmethylursanone,2TBDMS,isomer #1	CC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	3984.5	Semi standard non polar	33892256
Mangiferdesmethylursanone,2TBDMS,isomer #1	CC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	3722.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferdesmethylursanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-0019500000-887fe2a71d1a486354d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferdesmethylursanone GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-1001900000-bb7b38a3dbe0fb2fcec3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferdesmethylursanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferdesmethylursanone 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 - Mangiferdesmethylursanone 10V, Positive-QTOF	splash10-03fr-0001900000-856e1008f03abc3423ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Positive-QTOF	splash10-03fr-0239500000-e48ab5be4dd6666274b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Positive-QTOF	splash10-01p2-0229100000-920b2f9294d971c2a3fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 10V, Negative-QTOF	splash10-004i-0000900000-b2e010ad3f4447dbb138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Negative-QTOF	splash10-004i-0000900000-c37aeaf8ee28fd86bd0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Negative-QTOF	splash10-03dj-4009700000-e7c718e41fca5f8892cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 10V, Positive-QTOF	splash10-01t9-0013900000-89907f8ecc8fd2269296	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Positive-QTOF	splash10-01tc-0591200000-f193a2b936252e2ef714	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Positive-QTOF	splash10-0iru-2971000000-cd563b675bff88e55491	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 10V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Negative-QTOF	splash10-0a4i-0000900000-d43459af0ea26d4cd15b	2021-09-24	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

FDB014835

KNApSAcK ID

Not Available

Chemspider ID

35014068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751901

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 Mangiferdesmethylursanone (HMDB0036018)

MOL for HMDB0036018 (Mangiferdesmethylursanone)

3D MOL for HMDB0036018 (Mangiferdesmethylursanone)

3D SDF for HMDB0036018 (Mangiferdesmethylursanone)

3D-SDF for HMDB0036018 (Mangiferdesmethylursanone)

PDB for HMDB0036018 (Mangiferdesmethylursanone)

3D PDB for HMDB0036018 (Mangiferdesmethylursanone)

SMILES for HMDB0036018 (Mangiferdesmethylursanone)

INCHI for HMDB0036018 (Mangiferdesmethylursanone)

Structure for HMDB0036018 (Mangiferdesmethylursanone)

3D Structure for HMDB0036018 (Mangiferdesmethylursanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra