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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:18:01 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038021

Secondary Accession Numbers

HMDB38021

Metabolite Identification

Common Name

3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid

Description

3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 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 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid.

Structure

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

  Mrv0541 02241210572D          

 47 52  0  0  0  0            999 V2000
    1.0710   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0710    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0736    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6435   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 32  1  0  0  0  0
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 26 34  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0038021
     RDKit          3D
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid
103108  0  0  0  0  0  0  0  0999 V2000
    9.1115   -3.6251    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -2.6098    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -1.2592    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832   -0.8499    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791    0.5108    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    0.9209    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.1615   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 47103  1  0
M  END

  Mrv0541 02241210572D          

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038021

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

> <INCHI_KEY>
LOYUSEWSBJOCNL-GXDHUFHOSA-N

> <FORMULA>
C40H56O7

> <MOLECULAR_WEIGHT>
648.8684

> <EXACT_MASS>
648.402604146

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.61209172648086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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>
7.30

> <JCHEM_LOGP>
8.079555933333332

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867724703473773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744122154761427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.17482208968943

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
183.07129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038021
     RDKit          3D
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid
103108  0  0  0  0  0  0  0  0999 V2000
    9.1115   -3.6251    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -2.6098    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -1.2592    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832   -0.8499    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791    0.5108    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    0.9209    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.1615   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    2.6001   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    3.8296   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7375   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    2.2054   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    1.7092   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7078    1.2141   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2736   -1.0515   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0402    0.6510    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9782    3.1309    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    1.8220    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    1.3743    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9433   -2.2579    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.6282    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.6260    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.5488    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    3.3017    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    4.0442    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    3.1392    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.9524    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    2.6332    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.8607    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0825    2.4598    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676    1.6728    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8947   -0.1869    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 17 41  1  0
 41 42  1  0
 41 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 41 11  1  0
 22 15  1  0
 39 25  1  0
 39 20  1  0
 33 26  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 47103  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       1.999  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.670   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.670   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.670   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.669   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.999   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.999   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.999  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.999   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.323  -3.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.667  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.658  -3.488   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.003   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.003   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.337   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.334  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.669  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.334   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.001  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.668  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.003  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.003  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.668  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.336  -3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.337  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.668  -6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.003  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.439  -1.335   0.000  0.00  0.00           C+0
CONECT    1    2   21   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   47                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   34                                                       
CONECT   27   24                                                            
CONECT   28   29                                                            
CONECT   29    1   25   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    9   31   33                                                  
CONECT   33   32                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34   37                                                       
CONECT   36   34                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42                                                       
CONECT   44   41                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
CONECT   47    4                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0038021
HETATM    1  C1  UNL     1       9.112  -3.625   0.691  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.086  -2.610   0.765  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.773  -1.259   0.641  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.483  -0.850   0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.179   0.511   0.315  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.807   0.921   0.101  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.467   2.161  -0.018  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.081   2.600  -0.236  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.863   3.830  -0.337  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.005   1.738  -0.337  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.663   2.205  -0.552  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.122   1.709  -1.860  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.043   2.815  -2.751  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.708   1.214  -1.760  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.490   0.177  -0.668  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.274  -1.052  -1.172  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.051   0.640   0.612  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.021   0.680   1.740  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.620  -0.662   1.738  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.506  -0.878   0.498  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.336  -2.376   0.216  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.987  -0.158  -0.694  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.832   0.982  -1.176  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.237   0.533  -1.233  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.800  -0.175  -0.256  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.212  -0.571  -0.406  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.247   0.473  -0.434  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.977   1.692  -1.285  1.00  0.00           C  
HETATM   29  C25 UNL     1      -7.510  -0.185  -1.015  1.00  0.00           C  
HETATM   30  C26 UNL     1      -8.704  -0.008  -0.099  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.310  -1.600  -1.439  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.666  -2.515  -0.446  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.676  -1.726   0.405  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.359  -1.503   1.667  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.607  -0.488   2.307  1.00  0.00           O  
HETATM   36  O6  UNL     1      -6.832  -2.695   2.280  1.00  0.00           O  
HETATM   37  C31 UNL     1      -4.382  -2.553   0.638  1.00  0.00           C  
HETATM   38  C32 UNL     1      -3.602  -1.691   1.608  1.00  0.00           C  
HETATM   39  C33 UNL     1      -2.912  -0.534   0.909  1.00  0.00           C  
HETATM   40  C34 UNL     1      -3.040   0.651   1.829  1.00  0.00           C  
HETATM   41  C35 UNL     1       1.807   1.919   0.641  1.00  0.00           C  
HETATM   42  C36 UNL     1       0.978   3.131   0.974  1.00  0.00           C  
HETATM   43  C37 UNL     1       2.797   1.822   1.824  1.00  0.00           C  
HETATM   44  C38 UNL     1       9.233   1.374   0.410  1.00  0.00           C  
HETATM   45  C39 UNL     1      10.554   0.974   0.617  1.00  0.00           C  
HETATM   46  C40 UNL     1      10.818  -0.366   0.733  1.00  0.00           C  
HETATM   47  O7  UNL     1      12.123  -0.828   0.941  1.00  0.00           O  
HETATM   48  H1  UNL     1       9.627  -4.582   0.508  1.00  0.00           H  
HETATM   49  H2  UNL     1       8.429  -3.451  -0.165  1.00  0.00           H  
HETATM   50  H3  UNL     1       8.544  -3.659   1.651  1.00  0.00           H  
HETATM   51  H4  UNL     1       7.660  -1.556   0.369  1.00  0.00           H  
HETATM   52  H5  UNL     1       6.029   0.172   0.036  1.00  0.00           H  
HETATM   53  H6  UNL     1       7.213   2.936   0.041  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.769   3.332  -0.597  1.00  0.00           H  
HETATM   55  H8  UNL     1       2.815   1.027  -2.394  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.919   2.432  -3.675  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.453   0.732  -2.725  1.00  0.00           H  
HETATM   58  H11 UNL     1       0.112   2.133  -1.577  1.00  0.00           H  
HETATM   59  H12 UNL     1       2.122  -0.759  -1.822  1.00  0.00           H  
HETATM   60  H13 UNL     1       1.749  -1.574  -0.313  1.00  0.00           H  
HETATM   61  H14 UNL     1       0.551  -1.702  -1.664  1.00  0.00           H  
HETATM   62  H15 UNL     1       1.773  -0.157   0.979  1.00  0.00           H  
HETATM   63  H16 UNL     1      -0.599   1.551   1.722  1.00  0.00           H  
HETATM   64  H17 UNL     1       0.623   0.733   2.695  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.136  -0.957   2.654  1.00  0.00           H  
HETATM   66  H19 UNL     1       0.259  -1.381   1.687  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.532  -2.590  -0.873  1.00  0.00           H  
HETATM   68  H21 UNL     1      -0.263  -2.684   0.363  1.00  0.00           H  
HETATM   69  H22 UNL     1      -1.921  -3.053   0.789  1.00  0.00           H  
HETATM   70  H23 UNL     1      -1.069  -0.878  -1.578  1.00  0.00           H  
HETATM   71  H24 UNL     1      -1.537   1.201  -2.249  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.681   1.934  -0.653  1.00  0.00           H  
HETATM   73  H26 UNL     1      -3.852   0.759  -2.096  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.211  -0.969  -1.484  1.00  0.00           H  
HETATM   75  H28 UNL     1      -6.541   0.905   0.547  1.00  0.00           H  
HETATM   76  H29 UNL     1      -5.161   2.327  -0.948  1.00  0.00           H  
HETATM   77  H30 UNL     1      -6.044   1.504  -2.376  1.00  0.00           H  
HETATM   78  H31 UNL     1      -6.902   2.345  -1.109  1.00  0.00           H  
HETATM   79  H32 UNL     1      -7.815   0.348  -1.969  1.00  0.00           H  
HETATM   80  H33 UNL     1      -8.955  -0.976   0.421  1.00  0.00           H  
HETATM   81  H34 UNL     1      -9.632   0.272  -0.643  1.00  0.00           H  
HETATM   82  H35 UNL     1      -8.535   0.811   0.640  1.00  0.00           H  
HETATM   83  H36 UNL     1      -6.849  -1.666  -2.468  1.00  0.00           H  
HETATM   84  H37 UNL     1      -8.354  -2.007  -1.602  1.00  0.00           H  
HETATM   85  H38 UNL     1      -6.055  -3.256  -1.023  1.00  0.00           H  
HETATM   86  H39 UNL     1      -7.383  -3.082   0.160  1.00  0.00           H  
HETATM   87  H40 UNL     1      -6.137  -3.343   2.662  1.00  0.00           H  
HETATM   88  H41 UNL     1      -4.643  -3.479   1.148  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.966  -2.635  -0.359  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.389  -1.325   2.323  1.00  0.00           H  
HETATM   91  H44 UNL     1      -2.943  -2.258   2.296  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.125   0.628   2.166  1.00  0.00           H  
HETATM   93  H46 UNL     1      -2.958   1.626   1.342  1.00  0.00           H  
HETATM   94  H47 UNL     1      -2.493   0.549   2.779  1.00  0.00           H  
HETATM   95  H48 UNL     1       0.902   3.302   2.089  1.00  0.00           H  
HETATM   96  H49 UNL     1       1.490   4.044   0.589  1.00  0.00           H  
HETATM   97  H50 UNL     1      -0.033   3.139   0.592  1.00  0.00           H  
HETATM   98  H51 UNL     1       2.251   1.952   2.778  1.00  0.00           H  
HETATM   99  H52 UNL     1       3.539   2.633   1.744  1.00  0.00           H  
HETATM  100  H53 UNL     1       3.357   0.861   1.770  1.00  0.00           H  
HETATM  101  H54 UNL     1       9.083   2.460   0.325  1.00  0.00           H  
HETATM  102  H55 UNL     1      11.368   1.673   0.690  1.00  0.00           H  
HETATM  103  H56 UNL     1      12.895  -0.187   1.008  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6   44   44
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   41   54
CONECT   12   13   14   55
CONECT   13   56
CONECT   14   15   57   58
CONECT   15   16   17   22
CONECT   16   59   60   61
CONECT   17   18   41   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   22   39
CONECT   21   67   68   69
CONECT   22   23   70
CONECT   23   24   71   72
CONECT   24   25   25   73
CONECT   25   26   39
CONECT   26   27   33   74
CONECT   27   28   29   75
CONECT   28   76   77   78
CONECT   29   30   31   79
CONECT   30   80   81   82
CONECT   31   32   83   84
CONECT   32   33   85   86
CONECT   33   34   37
CONECT   34   35   35   36
CONECT   36   87
CONECT   37   38   88   89
CONECT   38   39   90   91
CONECT   39   40
CONECT   40   92   93   94
CONECT   41   42   43
CONECT   42   95   96   97
CONECT   43   98   99  100
CONECT   44   45  101
CONECT   45   46   46  102
CONECT   46   47
CONECT   47  103
END

HMDB0038021
     RDKit          3D
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid
103108  0  0  0  0  0  0  0  0999 V2000
    9.1115   -3.6251    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -2.6098    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -1.2592    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832   -0.8499    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791    0.5108    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    0.9209    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.1615   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    2.6001   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    3.8296   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7375   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    2.2054   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    1.7092   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    2.8153   -2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.2141   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    0.1773   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -1.0515   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.6397    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    0.6800    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.6617    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.8781    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.3761    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -0.1581   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.9816   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    0.5330   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -0.1750   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.5708   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    0.4732   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    1.6922   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -0.1853   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7036   -0.0079   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098   -1.5997   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -2.5148   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760   -1.7257    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -1.5027    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -0.4885    2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323   -2.6946    2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -2.5531    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -1.6910    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.5336    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    0.6510    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.9191    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    3.1309    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    1.8220    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    1.3743    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    0.9741    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8182   -0.3657    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225   -0.8279    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -4.5818    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4291   -3.4508   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -3.6594    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604   -1.5559    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    0.1720    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126    2.9363    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    3.3324   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    1.0271   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.4323   -3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.7316   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    2.1328   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7489   -1.5739   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -1.7023   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.1569    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.5508    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    0.7327    2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -0.9571    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.3815    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.5896   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -2.6843    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -3.0529    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.8778   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.2009   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    1.9337   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.7589   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.9693   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.9055    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    2.3267   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    1.5043   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022    2.3450   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    0.3485   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9550   -0.9761    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325    0.2718   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347    0.8112    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -1.6664   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3537   -2.0066   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553   -3.2563   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826   -3.0820    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372   -3.3433    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -3.4793    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -2.6354   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.3253    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -2.2579    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.6282    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.6260    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.5488    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    3.3017    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    4.0442    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    3.1392    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.9524    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    2.6332    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.8607    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0825    2.4598    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676    1.6728    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8947   -0.1869    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a-O-trans-Feruloyl-2a-hydroxy-12-ursen-28-Oate	Generator
3a-O-trans-Feruloyl-2a-hydroxy-12-ursen-28-Oic acid	Generator
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-Oate	Generator
3Α-O-trans-feruloyl-2α-hydroxy-12-ursen-28-Oate	Generator
3Α-O-trans-feruloyl-2α-hydroxy-12-ursen-28-Oic acid	Generator
11-Hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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-carboxylate	HMDB

Chemical Formula

C₄₀H₅₆O₇

Average Molecular Weight

648.8684

Monoisotopic Molecular Weight

648.402604146

IUPAC Name

11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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

11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

351333-71-6

SMILES

COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChI Key

LOYUSEWSBJOCNL-GXDHUFHOSA-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
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Methoxybenzene
Phenoxy compound
Phenol ether
Styrene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038021)

Source

Endogenous

Endogenous (HMDB: HMDB0038021)

Plant

Plant (HMDB: HMDB0038021)

Animal

Animal (HMDB: HMDB0038021)

Exogenous

Food

Food (HMDB: HMDB0038021)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038021)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038021)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038021)

Lipid metabolism pathway (HMDB: HMDB0038021)

Cellular process

Cell signaling (HMDB: HMDB0038021)

Biochemical process

Lipid transport (HMDB: HMDB0038021)

Role

Biological role

Energy source (HMDB: HMDB0038021)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038021)

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
Water Solubility	0.0006 g/L	ALOGPS
logP	7.3	ALOGPS
logP	8.08	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.07 m³·mol⁻¹	ChemAxon
Polarizability	74.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	276.973	30932474
DeepCCS	[M+Na]+	251.911	30932474
AllCCS	[M+H]+	259.5	32859911
AllCCS	[M+H-H2O]+	258.7	32859911
AllCCS	[M+NH4]+	260.2	32859911
AllCCS	[M+Na]+	260.4	32859911
AllCCS	[M-H]-	235.1	32859911
AllCCS	[M+Na-2H]-	239.2	32859911
AllCCS	[M+HCOO]-	243.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid	COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O	4782.4	Standard polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid	COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O	4693.2	Standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid	COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O	5321.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)=CC=C1O	5349.6	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C2(C)C)=CC=C1O	5215.6	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C	5387.0	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C2(C)C)=CC=C1O	5141.7	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C	5309.4	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C	5180.7	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C	5130.6	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)=CC=C1O	5587.5	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C(C)(C)C)CCC34C)C2(C)C)=CC=C1O	5456.6	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5613.3	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C(C)(C)C)CCC34C)C2(C)C)=CC=C1O	5584.6	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5757.3	Semi standard non polar	33892256
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C(C)(C)C)CCC34C)C2(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5616.2	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 - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-0209605000-454f9d43a96cf67d4bf3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid GC-MS ("3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-0032-0400509000-79cb4e09cb3b388cbd48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-056r-0700915000-703ef359470c989c5398	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-0a6r-1302902000-4ea5c286b8f0555fed35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-0002-0300309000-e0085deb6b38f8c96813	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-0fi9-0600924000-04fcb22c68f50bf64f54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-004i-0500900000-ed8e6df107f3a0eb2eb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-0002-0100409000-bade8d90be00c5c2b4ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0002-0912301000-e284c8cf70df109384e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-056r-5931320000-3f6bbe1a7b5809e42d45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-0002-0000009000-b52ab98cb8bd6d9585aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-0fmj-0900502000-fb6296c08c32f991688c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-000t-0900213000-744c92d9e6c9677e11f6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017230

KNApSAcK ID

Not Available

Chemspider ID

35014499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752276

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 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid (HMDB0038021)

MOL for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D MOL for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D SDF for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D-SDF for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

PDB for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D PDB for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

SMILES for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

INCHI for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

Structure for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D Structure for HMDB0038021 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra