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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:12 UTC

Update Date

2021-09-26 23:00:10 UTC

HMDB ID

HMDB0249374

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bredemolic acid

Description

Maslinic acid, also known as maslinate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Maslinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bredemolic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bredemolic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310101705172D          

 34 38  0  0  0  0            999 V2000
   -4.7601    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0249374
     RDKit          3D
Bredemolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.7422    0.4432    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 82  1  0
M  END


  Mrv1652310101705172D          

 34 38  0  0  0  0            999 V2000
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 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249374

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
MDZKJHQSJHYOHJ-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7244057826171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.519929826333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693564137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192011683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159816461820119

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249374
     RDKit          3D
Bredemolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.7422    0.4432    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.6158    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.1293    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    0.0316    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -0.2432   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.8258   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -2.1754   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -3.1856   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -2.4875    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.9922   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -1.2073   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.2384   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.1400   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.3028    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.7050    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -1.1290    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.2110    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.0567    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.5685    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.2820    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.8356    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -2.0276    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    0.1285    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6139   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.1796   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    2.5315    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    1.3592   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.9058   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.5129   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.5005   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.5145   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.8722   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.0935    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    0.0641    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    1.3001    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -0.4976    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    0.3954    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.4877    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.3709    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.6855    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.7867    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -0.8521    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.6627   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.9690   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -3.2744    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1841   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -1.9298   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -1.0299   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -2.2270   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.2294   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.9345   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.2060   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.7437    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.1864    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.0438    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.8177    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.1725    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.2140    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    1.2417    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.7455   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -2.0204    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.5371    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -2.2748    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.6390    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354   -0.2496   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    3.0443    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    3.2353    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    2.3976    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    0.4693   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    2.3076   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    1.4583   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.8838   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.3674   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.3864   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.1594   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.5391   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.1530   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -2.7035   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -1.9400   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.1674   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -0.9201    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.8243    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      -8.886   3.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.171   2.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.074   8.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.789   7.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.262   4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.117   8.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818   4.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.278   4.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.032   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.508   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.208   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.588   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.438   6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.128   8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.898   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.802   4.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.588   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.128   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.342   4.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.802   6.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.508   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.112   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   8.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.438   4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.342   6.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.032   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.818   6.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.278   6.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.898   6.724   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.112   2.723   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.652   5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.898   9.391   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.208   8.057   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   18                                                       
CONECT    9    8   22                                                       
CONECT   10   11   21                                                       
CONECT   11   10   29                                                       
CONECT   12   14   25                                                       
CONECT   13   15   28                                                       
CONECT   14   12   30                                                       
CONECT   15   13   30                                                       
CONECT   16   19   25                                                       
CONECT   17   20   27                                                       
CONECT   18    8   19   28                                                  
CONECT   19   16   18   30                                                  
CONECT   20   17   23   31                                                  
CONECT   21   10   26   27                                                  
CONECT   22    9   27   29                                                  
CONECT   23   20   26   32                                                  
CONECT   24   30   33   34                                                  
CONECT   25    1    2   12   16                                             
CONECT   26    3    4   21   23                                             
CONECT   27    5   17   21   22                                             
CONECT   28    6   13   18   29                                             
CONECT   29    7   11   22   28                                             
CONECT   30   14   15   19   24                                             
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0249374
HETATM    1  C1  UNL     1       5.742   0.443   2.754  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.990   0.616   1.435  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.825   2.129   1.240  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.793   0.032   0.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.042  -0.243  -0.933  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.668  -0.826  -0.668  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.883  -2.175  -0.107  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.272  -3.186  -0.605  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.716  -2.487   0.954  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.994  -0.992  -2.004  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.528  -1.207  -1.950  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.805  -0.238  -1.027  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.083   1.140  -1.644  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.531  -0.303   0.247  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.993  -0.705   1.364  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.429  -1.129   1.388  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.135  -0.211   0.415  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.578  -0.057   0.688  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.626   0.568   2.105  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.407  -1.282   0.790  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.729  -0.836   1.442  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.492  -2.028   1.514  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.465   0.128   0.593  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.244  -0.614  -0.327  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.652   1.180  -0.075  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.864   2.531   0.620  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.270   1.359  -1.475  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.213   0.906  -0.261  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.866   0.513  -1.668  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.362   0.501  -1.879  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.667  -0.514  -0.957  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.039  -1.872  -1.489  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.949   0.094   0.249  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.592   0.064   1.601  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.527   1.300   3.427  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.435  -0.498   3.251  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.825   0.395   2.602  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.904   2.488   1.775  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.756   2.371   0.162  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.686   2.686   1.649  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.590   0.787   0.071  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.366  -0.852   0.703  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.906   0.663  -1.542  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.634  -0.969  -1.525  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.353  -3.274   0.866  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.336  -0.184  -2.673  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.440  -1.930  -2.456  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.130  -1.030  -2.968  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.364  -2.227  -1.556  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.172   1.229  -1.843  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.812   1.935  -0.954  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.633   1.206  -2.661  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.548  -0.744   2.294  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.461  -2.186   1.134  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.840  -1.044   2.416  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.698   0.818   0.642  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.516   1.173   2.250  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.625  -0.214   2.888  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.752   1.242   2.235  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.734  -1.745  -0.143  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.978  -2.020   1.515  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.590  -0.537   2.498  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.704  -2.275   0.563  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.226   0.639   1.241  1.00  0.00           H  
HETATM   65  H31 UNL     1      -7.135  -0.250  -0.440  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.893   3.044   0.804  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.461   3.235   0.013  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.456   2.398   1.567  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.171   0.469  -2.093  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.979   2.308  -1.931  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.376   1.458  -1.261  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.663   1.884  -0.095  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.216   1.367  -2.323  1.00  0.00           H  
HETATM   74  H40 UNL     1      -3.326  -0.386  -2.049  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.189   0.159  -2.912  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.044   1.539  -1.663  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.459  -2.153  -2.393  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.890  -2.704  -0.772  1.00  0.00           H  
HETATM   79  H45 UNL     1      -2.092  -1.940  -1.824  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.072   1.167  -0.094  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.563  -0.920   2.083  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.050   0.824   2.234  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   10   33
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   31
CONECT   13   50   51   52
CONECT   14   15   15   33
CONECT   15   16   53
CONECT   16   17   54   55
CONECT   17   18   31   56
CONECT   18   19   20   28
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   28
CONECT   26   66   67   68
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   81   82
END

HMDB0249374
     RDKit          3D
Bredemolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.7422    0.4432    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.6158    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.1293    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    0.0316    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -0.2432   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.8258   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -2.1754   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -3.1856   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -2.4875    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.9922   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -1.2073   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.2384   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.1400   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.3028    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.7050    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -1.1290    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.2110    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.0567    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.5685    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.2820    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.8356    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -2.0276    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    0.1285    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6139   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.1796   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    2.5315    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    1.3592   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.9058   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.5129   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.5005   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.5145   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.8722   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.0935    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    0.0641    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    1.3001    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -0.4976    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    0.3954    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.4877    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.3709    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.6855    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.7867    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -0.8521    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.6627   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.9690   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -3.2744    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1841   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -1.9298   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -1.0299   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -2.2270   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.2294   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.9345   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.2060   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.7437    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.1864    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.0438    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.8177    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.1725    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.2140    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    1.2417    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.7455   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -2.0204    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.5371    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -2.2748    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.6390    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354   -0.2496   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    3.0443    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    3.2353    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    2.3976    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    0.4693   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    2.3076   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    1.4583   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.8838   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.3674   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.3864   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.1594   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.5391   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.1530   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -2.7035   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -1.9400   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.1674   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -0.9201    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.8243    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Maslinate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)

InChI Key

MDZKJHQSJHYOHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	6.06	ALOGPS
logP	5.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	55.72 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
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.6	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.5203 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3212.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	307.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	627.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	864.7 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	975.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1527.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	632.8 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	1911.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	624.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	554.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	197.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	464.7 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bredemolic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3036.3	Standard polar	33892256
Bredemolic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3610.9	Standard non polar	33892256
Bredemolic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3877.9	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 - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0023900000-e0267136ecd72810ecd3	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Positive-QTOF	splash10-00di-0000900000-aabd5fe37bcb8c112606	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Positive-QTOF	splash10-00g9-0409800000-b0ebbc16f3cbbad087c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Positive-QTOF	splash10-0c00-0641900000-2c004cf7e547633d868c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Negative-QTOF	splash10-00di-0000900000-d8931e3f3e1904cee7c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Positive-QTOF	splash10-00di-0000900000-2986e59469cd88876464	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Positive-QTOF	splash10-00di-0000900000-02c1b3ab4bab24ca58c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bredemolic acid 6V, Positive-QTOF	splash10-05fr-0003900000-c2c11de1c10f111d9654	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 10V, Positive-QTOF	splash10-05fr-0000900000-a3caade25e22f29c6b48	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 20V, Positive-QTOF	splash10-0a70-0111900000-ca10b86ddab0b1c39223	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 40V, Positive-QTOF	splash10-0a4i-2586900000-46428c996e2cb58156ad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 10V, Negative-QTOF	splash10-00di-0000900000-a6b6ada0368b6de45648	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 20V, Negative-QTOF	splash10-05di-0000900000-37088e9ac327fedc6f6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 40V, Negative-QTOF	splash10-0bt9-0000900000-e4ebefda17c04ba388ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 10V, Positive-QTOF	splash10-05fr-0000900000-26846a9d2b0126af05c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 20V, Positive-QTOF	splash10-0aba-1016900000-eb589bece64d75458c38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 40V, Positive-QTOF	splash10-000i-1962000000-741ab591e7c118e86b73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 20V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bredemolic acid 40V, Negative-QTOF	splash10-00di-0000900000-a65392545d8dcb873ff0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB013041

KNApSAcK ID

C00029464

Chemspider ID

2926925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maslinic acid

METLIN ID

Not Available

PubChem Compound

3694932

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bredemolic acid (HMDB0249374)

MOL for HMDB0249374 (Bredemolic acid)

3D MOL for HMDB0249374 (Bredemolic acid)

3D SDF for HMDB0249374 (Bredemolic acid)

3D-SDF for HMDB0249374 (Bredemolic acid)

PDB for HMDB0249374 (Bredemolic acid)

3D PDB for HMDB0249374 (Bredemolic acid)

SMILES for HMDB0249374 (Bredemolic acid)

INCHI for HMDB0249374 (Bredemolic acid)

Structure for HMDB0249374 (Bredemolic acid)

3D Structure for HMDB0249374 (Bredemolic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra