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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:07:40 UTC

Update Date

2021-09-24 12:07:40 UTC

HMDB ID

HMDB0304748

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ursolic acid (trans-3-O-hydroxycinnamoyl-)

Description

3-(p-coumaroyl)ursolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3-(p-coumaroyl)ursolic acid.

Structure

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

Ursolic acid (trans-3-O-hydroxycinnamoyl-)
  Mrv1652304022019552D          
  Mrv0541 01231311332D          
 44 49  0  0  1  0            999 V2000
    7.0979   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4611    0.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7562   -0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1183   -0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3676   -0.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5472   -0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3610   -1.5417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8461   -1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051   -1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848    1.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322    0.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3631   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -1.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8328    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641    1.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8109    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322    2.3562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1795   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5418    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0227    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4 36  2  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  6  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 15 12  1  6  0  0  0
 12 23  2  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 33  1  1  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  1  0  0  0
 28 32  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0304748
     RDKit          3D
Ursolic acid (trans-3-O-hydroxycinnamoyl-)
 98103  0  0  0  0  0  0  0  0999 V2000
   -4.0658   -0.0170   -2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    0.2448   -1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9312   -0.6395   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5373   -0.8098    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.8502   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -2.1145    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -0.7619    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6639   -0.7560    0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3213   -1.7422    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.1793   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.0258   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.3017   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4970    0.2353   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.8523   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.5033   -2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    0.7748   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    0.0999   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649   -0.0287   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529    0.5320   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.3719   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756   -0.3673    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270   -0.5156    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842   -0.9444    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -0.7720    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    1.0241   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.8528    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    2.5326   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.6526    0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074    1.1091    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    1.2886    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.0601    1.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3639   -0.7956    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.1655    0.9762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1725    1.6136    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.0084    2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.2603    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792   -0.3135    0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7046   -1.5328    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337   -2.6104    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269   -1.4343    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    0.6580    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.1554   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.1396   -2.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6727    0.8237   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.7980   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    0.8940   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.3764   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.3182   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -1.6516   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.5882   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -2.7338    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.7616   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -0.1944   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -2.3627    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -1.2877    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -2.4998    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.6801   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.2835   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.2271   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8083   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.9350   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    1.2753   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072   -0.3809    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176    1.1206   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    0.8170   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919   -1.0565    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980   -1.5215    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -1.2442    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.1585    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    1.1825    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.5370    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.7880   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.6585   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    3.1274    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.2466   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.5203    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1587    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    2.0022    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.6743    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.9032    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.0814    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -1.7549    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    1.8952    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    2.2157    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.9356   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.0635    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    0.7142    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -0.1844    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    1.3559    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793   -1.9885    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    1.6941    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547    0.6352    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2392    0.8982   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882   -0.7668   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637   -1.1800   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    1.8128   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521    1.0138   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    0.4611   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 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  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43  2  1  0
 37  3  1  0
 33  4  1  0
 31  7  1  0
 28  8  1  0
 24 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  6
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  6
 16 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  6
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END

Ursolic acid (trans-3-O-hydroxycinnamoyl-)
  Mrv1652304022019552D          
  Mrv0541 01231311332D          
 44 49  0  0  1  0            999 V2000
    7.0979   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4611    0.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7562   -0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1183   -0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3676   -0.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5472   -0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3610   -1.5417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8461   -1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051   -1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848    1.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322    0.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3631   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -1.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8328    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641    1.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8109    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322    2.3562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1795   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5418    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0227    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4 36  2  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  6  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 15 12  1  6  0  0  0
 12 23  2  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 33  1  1  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  1  0  0  0
 28 32  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304748

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
ZOXDAGKKDOEJBW-YVZDRRNJSA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.856

> <EXACT_MASS>
602.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.67410581029945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)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>
7.92

> <JCHEM_LOGP>
9.312130806

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398623989120315

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744115799385438

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547318749588785

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
175.24659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)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

$$$$

HMDB0304748
     RDKit          3D
Ursolic acid (trans-3-O-hydroxycinnamoyl-)
 98103  0  0  0  0  0  0  0  0999 V2000
   -4.0658   -0.0170   -2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    0.2448   -1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9312   -0.6395   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5373   -0.8098    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.8502   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -2.1145    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -0.7619    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6639   -0.7560    0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3213   -1.7422    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.1793   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.0258   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.3017   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4970    0.2353   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.8523   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.5033   -2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    0.7748   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    0.0999   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649   -0.0287   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529    0.5320   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.3719   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756   -0.3673    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270   -0.5156    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842   -0.9444    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -0.7720    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    1.0241   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.8528    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    2.5326   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.6526    0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074    1.1091    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    1.2886    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.0601    1.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3639   -0.7956    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.1655    0.9762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1725    1.6136    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.0084    2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.2603    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792   -0.3135    0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7046   -1.5328    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337   -2.6104    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269   -1.4343    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    0.6580    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.1554   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.1396   -2.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6727    0.8237   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.7980   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    0.8940   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.3764   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.3182   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -1.6516   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.5882   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -2.7338    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.7616   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -0.1944   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -2.3627    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -1.2877    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -2.4998    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.6801   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.2835   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.2271   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8083   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.9350   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    1.2753   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072   -0.3809    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176    1.1206   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    0.8170   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919   -1.0565    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980   -1.5215    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -1.2442    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.1585    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    1.1825    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.5370    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.7880   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.6585   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    3.1274    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.2466   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.5203    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1587    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    2.0022    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.6743    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.9032    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.0814    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -1.7549    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    1.8952    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    2.2157    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.9356   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.0635    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    0.7142    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -0.1844    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    1.3559    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793   -1.9885    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    1.6941    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547    0.6352    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2392    0.8982   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882   -0.7668   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637   -1.1800   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    1.8128   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521    1.0138   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    0.4611   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 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  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43  2  1  0
 37  3  1  0
 33  4  1  0
 31  7  1  0
 28  8  1  0
 24 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  6
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  6
 16 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  6
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Ursolic acid (trans-3-O-hydroxycinnamoyl-)        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  O   UNK     0      13.249  -3.654   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.994   1.099   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      25.678  -1.221   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.925  -1.339   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.905  -5.928   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      20.221  -1.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.887  -0.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.486  -1.274   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.555  -0.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.474  -2.878   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.246  -2.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.555   1.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.863  -3.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.033  -3.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.932   1.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.887   1.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.932  -1.317   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.059  -0.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.327   1.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.211  -2.443   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.327  -0.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.586  -2.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.221   1.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.498   0.266   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.599  -1.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.082  -1.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.893   3.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.780   1.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.327   4.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.268  -5.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.808  -5.055   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.780   3.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.666   0.319   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.545   4.285   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.309   5.938   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.919  -2.879   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.582  -3.644   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.252  -2.868   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.915  -3.633   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.584  -2.858   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.909  -5.173   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.248  -3.623   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.572  -5.938   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.242  -5.163   0.000  0.00  0.00           C+0
CONECT    1   22   36                                                       
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   36                                                            
CONECT    5   44                                                            
CONECT    6    7    9   11   20                                             
CONECT    7    6    8   16                                                  
CONECT    8    7   10   18   24                                             
CONECT    9    6   12   17   26                                             
CONECT   10    8   13   14                                                  
CONECT   11    6   13                                                       
CONECT   12    9   15   23                                                  
CONECT   13   10   11                                                       
CONECT   14   10   22   30   31                                             
CONECT   15   12   19   27                                                  
CONECT   16    7   23                                                       
CONECT   17    9   21                                                       
CONECT   18    8   25                                                       
CONECT   19   15   21   28   33                                             
CONECT   20    6                                                            
CONECT   21   17   19                                                       
CONECT   22    1   14   25                                                  
CONECT   23   12   16                                                       
CONECT   24    8                                                            
CONECT   25   18   22                                                       
CONECT   26    9                                                            
CONECT   27   15   29   34                                                  
CONECT   28   19   32                                                       
CONECT   29   27   32   35                                                  
CONECT   30   14                                                            
CONECT   31   14                                                            
CONECT   32   28   29                                                       
CONECT   33    2    3   19                                                  
CONECT   34   27                                                            
CONECT   35   29                                                            
CONECT   36    1    4   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   44                                                       
CONECT   43   41   44                                                       
CONECT   44    5   42   43                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0304748
HETATM    1  C1  UNL     1      -4.066  -0.017  -2.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.107   0.245  -1.621  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.931  -0.639  -0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.537  -0.810   0.050  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.856  -1.850  -0.359  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.455  -2.114   0.055  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.840  -0.762   0.193  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.664  -0.756   0.146  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.321  -1.742   1.059  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.047  -1.179  -1.276  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.501  -1.026  -1.571  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.083   0.302  -1.228  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.497   0.235  -1.019  1.00  0.00           O  
HETATM   14  C13 UNL     1       5.412   0.852  -1.842  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.961   1.503  -2.820  1.00  0.00           O  
HETATM   16  C14 UNL     1       6.862   0.775  -1.619  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.346   0.100  -0.603  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.765  -0.029  -0.309  1.00  0.00           C  
HETATM   19  C17 UNL     1       9.753   0.532  -1.053  1.00  0.00           C  
HETATM   20  C18 UNL     1      11.083   0.372  -0.727  1.00  0.00           C  
HETATM   21  C19 UNL     1      11.476  -0.367   0.373  1.00  0.00           C  
HETATM   22  O3  UNL     1      12.827  -0.516   0.683  1.00  0.00           O  
HETATM   23  C20 UNL     1      10.484  -0.944   1.140  1.00  0.00           C  
HETATM   24  C21 UNL     1       9.157  -0.772   0.797  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.480   1.024  -0.092  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.369   0.853   1.124  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.553   2.533  -0.408  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.095   0.653   0.295  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.707   1.109   1.672  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.818   1.289   1.620  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.501  -0.060   1.325  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.364  -0.796   2.651  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.944   0.165   0.976  1.00  0.00           C  
HETATM   34  C31 UNL     1      -3.172   1.614   0.575  1.00  0.00           C  
HETATM   35  C32 UNL     1      -3.848   0.008   2.220  1.00  0.00           C  
HETATM   36  C33 UNL     1      -5.291   0.260   1.913  1.00  0.00           C  
HETATM   37  C34 UNL     1      -5.879  -0.314   0.699  1.00  0.00           C  
HETATM   38  C35 UNL     1      -6.705  -1.533   1.054  1.00  0.00           C  
HETATM   39  O4  UNL     1      -6.534  -2.610   0.424  1.00  0.00           O  
HETATM   40  O5  UNL     1      -7.627  -1.434   2.061  1.00  0.00           O  
HETATM   41  C36 UNL     1      -6.900   0.658   0.130  1.00  0.00           C  
HETATM   42  C37 UNL     1      -7.491   0.155  -1.169  1.00  0.00           C  
HETATM   43  C38 UNL     1      -6.476  -0.140  -2.227  1.00  0.00           C  
HETATM   44  C39 UNL     1      -6.673   0.824  -3.394  1.00  0.00           C  
HETATM   45  H1  UNL     1      -4.458  -0.798  -3.367  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.937   0.894  -3.318  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.107  -0.376  -2.281  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.257   1.318  -1.415  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.276  -1.652  -0.820  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.324  -2.588  -1.049  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.417  -2.734   0.983  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.975  -2.762  -0.714  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.152  -0.194  -0.738  1.00  0.00           H  
HETATM   54  H10 UNL     1       2.119  -2.363   0.548  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.850  -1.288   1.920  1.00  0.00           H  
HETATM   56  H12 UNL     1       0.561  -2.500   1.345  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.407  -0.680  -2.035  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.848  -2.283  -1.426  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.599  -1.227  -2.683  1.00  0.00           H  
HETATM   60  H16 UNL     1       3.141  -1.808  -1.112  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.958   0.935  -2.155  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.527   1.275  -2.296  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.607  -0.381   0.040  1.00  0.00           H  
HETATM   64  H20 UNL     1       9.518   1.121  -1.924  1.00  0.00           H  
HETATM   65  H21 UNL     1      11.886   0.817  -1.317  1.00  0.00           H  
HETATM   66  H22 UNL     1      13.092  -1.056   1.485  1.00  0.00           H  
HETATM   67  H23 UNL     1      10.798  -1.522   1.999  1.00  0.00           H  
HETATM   68  H24 UNL     1       8.409  -1.244   1.430  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.822  -0.158   1.164  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.922   1.183   2.063  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.254   1.537   0.961  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.625   2.788  -0.506  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.041   2.659  -1.380  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.017   3.127   0.342  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.430   1.247  -0.411  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.056   0.520   2.503  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.079   2.159   1.857  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.932   2.002   0.778  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.083   1.674   2.609  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.299  -0.903   2.897  1.00  0.00           H  
HETATM   81  H37 UNL     1      -1.752  -0.081   3.431  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.905  -1.755   2.689  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.250   1.895   0.616  1.00  0.00           H  
HETATM   84  H40 UNL     1      -2.779   2.216   1.451  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.638   1.936  -0.309  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.783  -1.063   2.492  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.563   0.714   3.005  1.00  0.00           H  
HETATM   88  H44 UNL     1      -5.836  -0.184   2.811  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.535   1.356   2.069  1.00  0.00           H  
HETATM   90  H46 UNL     1      -8.479  -1.988   2.031  1.00  0.00           H  
HETATM   91  H47 UNL     1      -6.574   1.694   0.103  1.00  0.00           H  
HETATM   92  H48 UNL     1      -7.755   0.635   0.870  1.00  0.00           H  
HETATM   93  H49 UNL     1      -8.239   0.898  -1.488  1.00  0.00           H  
HETATM   94  H50 UNL     1      -8.088  -0.767  -0.905  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.464  -1.180  -2.566  1.00  0.00           H  
HETATM   96  H52 UNL     1      -6.232   1.813  -3.146  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.752   1.014  -3.575  1.00  0.00           H  
HETATM   98  H54 UNL     1      -6.152   0.461  -4.303  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4   37   49
CONECT    4    5    5   33
CONECT    5    6   50
CONECT    6    7   51   52
CONECT    7    8   31   53
CONECT    8    9   10   28
CONECT    9   54   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   25   61
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   62
CONECT   17   18   63
CONECT   18   19   19   24
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   22   23
CONECT   22   66
CONECT   23   24   24   67
CONECT   24   68
CONECT   25   26   27   28
CONECT   26   69   70   71
CONECT   27   72   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32   33
CONECT   32   80   81   82
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   35   36   86   87
CONECT   36   37   88   89
CONECT   37   38   41
CONECT   38   39   39   40
CONECT   40   90
CONECT   41   42   91   92
CONECT   42   43   93   94
CONECT   43   44   95
CONECT   44   96   97   98
END

HMDB0304748
     RDKit          3D
Ursolic acid (trans-3-O-hydroxycinnamoyl-)
 98103  0  0  0  0  0  0  0  0999 V2000
   -4.0658   -0.0170   -2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    0.2448   -1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9312   -0.6395   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5373   -0.8098    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.8502   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -2.1145    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -0.7619    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6639   -0.7560    0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3213   -1.7422    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.1793   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.0258   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.3017   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4970    0.2353   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.8523   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.5033   -2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    0.7748   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    0.0999   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649   -0.0287   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529    0.5320   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.3719   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756   -0.3673    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270   -0.5156    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842   -0.9444    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8855    0.8170   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919   -1.0565    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9222    1.1825    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.5370    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.7880   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.6585   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    3.1274    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.2466   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.5203    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1587    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0834    1.6743    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(p-Coumaroyl)ursolate	Generator
(1S,2R,4AS,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2E)-3-(4-hydroxyphenyl)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	Generator

Chemical Formula

C₃₉H₅₄O₅

Average Molecular Weight

602.856

Monoisotopic Molecular Weight

602.397124839

IUPAC Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)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

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)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

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1

InChI Key

ZOXDAGKKDOEJBW-YVZDRRNJSA-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 ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Fruit

Berry

American cranberry (FooDB: FOOD00192)

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	7.92	ALOGPS
logP	9.31	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.25 m³·mol⁻¹	ChemAxon
Polarizability	71.67 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	253.713	32859911
AllCCS	[M+H-H2O]+	252.735	32859911
AllCCS	[M+Na]+	254.844	32859911
AllCCS	[M+NH4]+	254.595	32859911
AllCCS	[M-H]-	228.382	32859911
AllCCS	[M+Na-2H]-	231.899	32859911
AllCCS	[M+HCOO]-	235.889	32859911
DeepCCS	[M-2H]-	265.646	30932474
DeepCCS	[M+Na]+	240.704	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 10V, Positive-QTOF	splash10-0zg1-0701797000-c7e17c9aef64f718314e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 20V, Positive-QTOF	splash10-052k-0602930000-5e06a894789c777d45b5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 40V, Positive-QTOF	splash10-0a4i-3509830000-dd415490526746c9caff	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 10V, Negative-QTOF	splash10-0zfr-0200549000-090ddf05eed9833996b3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 20V, Negative-QTOF	splash10-0a4i-0601931000-6af7bc151be99441bafd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 40V, Negative-QTOF	splash10-06rj-1300900000-5ff8dd5ccbdb4cd4f65c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 10V, Positive-QTOF	splash10-0f79-0012925000-79e1751ab980ea1e1e62	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 20V, Positive-QTOF	splash10-0gba-0953101000-ecb1ccf84de73730500e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 40V, Positive-QTOF	splash10-00wi-3920300000-e2e384708c1f2bccb6d1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 10V, Negative-QTOF	splash10-0udi-0000209000-25ce9e52d5db2a5176d1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 20V, Negative-QTOF	splash10-0udj-0900217000-9ca18bdaaafacfca1ab7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid (trans-3-O-hydroxycinnamoyl-) 40V, Negative-QTOF	splash10-014i-1900110000-d167e4b425da57323c7e	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB097388

KNApSAcK ID

Not Available

Chemspider ID

23327095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24203733

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

Not Available

Showing metabocard for Ursolic acid (trans-3-O-hydroxycinnamoyl-) (HMDB0304748)

MOL for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

3D MOL for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

3D SDF for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

3D-SDF for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

PDB for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

3D PDB for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

SMILES for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

INCHI for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

Structure for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

3D Structure for HMDB0304748 (Ursolic acid (trans-3-O-hydroxycinnamoyl-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra