NP-MRD: Showing NP-Card for 2-O-trans-p-coumaroyl maslinic acid (NP0032726)

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Record Information

Version

2.0

Created at

2021-06-19 23:27:13 UTC

Updated at

2021-06-30 00:02:05 UTC

NP-MRD ID

NP0032726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-trans-p-coumaroyl maslinic acid

Provided By

JEOL Database JEOL Logo

Description

2Alpha-(4-Hydroxy-trans-cinnamoyloxy)-3beta-hydroxy-5alpha-oleana-12-ene-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-O-trans-p-coumaroyl maslinic acid is found in Hippophae rhamnoides and Hippophae rhamnoides L. . 2-O-trans-p-coumaroyl maslinic acid was first documented in 2007 (Yang, Z. -G., et al.). Based on a literature review very few articles have been published on 2alpha-(4-Hydroxy-trans-cinnamoyloxy)-3beta-hydroxy-5alpha-oleana-12-ene-28-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101273D          

 99104  0  0  0  0            999 V2000
   -3.9407   -4.0085   -3.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -3.8553   -3.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976   -5.2655   -3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -3.1990   -5.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5217   -1.7369   -5.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9869   -0.8463   -3.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8231    0.4385   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.7259   -3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    1.2720   -5.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.5458   -4.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0539    0.3993   -3.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1595   -0.0833   -1.5972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096   -1.1890   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -0.7590   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.6976   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.0133    1.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1176    1.5768    2.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8514    2.7738    2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.7385    3.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7038    1.4205    4.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7525    0.4775    5.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.3425    6.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.9384    6.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -0.6367    7.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.3423    7.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.3209    8.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -3.4803    8.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -4.4221    9.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.2021   10.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -5.1462   11.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -3.0518   11.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -2.1101   10.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.8299    4.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3212    2.7265    3.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8339    4.1660    3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    2.8375    2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.0201    1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7556    2.7420    0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4073    1.8017   -0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8040   -3.0102   -2.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4669   -3.0501   -3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -4.6266   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -4.4933   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9138   -1.9508   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.7996   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.1786   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.7714    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.7059    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.2238    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    2.5424    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    3.6608    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    3.0908    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.4816    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1428    2.3005    4.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7575   -1.2356    7.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5175   -5.3228    9.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -4.8626   12.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -2.8665   12.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2061   10.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4836    4.6778    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    4.2053    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    4.7670    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    3.5551    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    3.1795    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    1.8689    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.0781    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    3.6504    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    3.0645    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    2.3454   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.0290   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    2.7857   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    3.0992   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.9254   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -1.4969   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.9407   -4.0085   -3.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -3.8553   -3.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8231    0.4385   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.7259   -3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    1.2720   -5.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101273D          

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  7  9  1  0  0  0  0
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  7  8  2  0  0  0  0
 21 20  1  0  0  0  0
 23 25  1  0  0  0  0
 34 36  1  0  0  0  0
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  9 56  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(32(42)35(3,4)29(36)16-17-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40,42H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1

> <INCHI_KEY>
SCUAVOSMBKGQAQ-DBNVPYPFSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.14003146067513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-hydroxy-11-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
8.250255222666667

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398590824190629

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744249566323472

> <JCHEM_PKA_STRONGEST_BASIC>
-3.35085413071603

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
176.53460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-hydroxy-11-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.9407   -4.0085   -3.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -3.8553   -3.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976   -5.2655   -3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -3.1990   -5.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -1.7369   -5.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.8463   -3.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8231    0.4385   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4356    1.2720   -5.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.5458   -4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.3993   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 74  1  0
 26 75  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.941  -4.008  -3.476  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.420  -3.855  -3.665  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.798  -5.266  -3.632  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.091  -3.199  -5.018  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.522  -1.737  -5.094  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.987  -0.846  -3.945  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.823   0.439  -4.026  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.803   0.726  -3.358  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.436   1.272  -5.014  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.486  -0.546  -4.141  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.054   0.399  -3.063  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.160  -0.083  -1.597  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.910  -1.189  -1.333  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.532  -0.759  -1.405  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.178  -0.698  -0.222  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.701   0.013   1.010  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.286   0.629   0.903  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.118   1.577   2.121  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.851   2.774   2.295  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.065   0.739   3.433  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.704   1.421   4.649  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.753   0.478   5.751  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.388   0.343   6.469  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.437   0.938   6.277  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.235  -0.637   7.564  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.883  -1.342   7.801  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.012  -2.321   8.890  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.768  -3.480   8.669  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.937  -4.422   9.687  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.362  -4.202  10.931  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.554  -5.146  11.896  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.622  -3.052  11.179  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.452  -2.110  10.159  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.156   1.830   4.358  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.695   2.489   5.512  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.321   2.727   3.097  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.834   4.166   3.358  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.846   2.837   2.814  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.609   2.020   1.886  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.756   2.742   0.531  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.407   1.802  -0.626  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.011   1.169  -0.553  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.028   2.292  -0.927  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.202  -1.515  -2.561  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.804  -3.010  -2.531  0.00  0.00           C+0
HETATM   46  H   UNK     0      -4.467  -3.050  -3.488  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.373  -4.627  -4.271  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.169  -4.493  -2.520  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.997  -5.763  -2.677  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.711  -5.225  -3.765  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.205  -5.896  -4.430  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.574  -3.754  -5.832  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.012  -3.261  -5.209  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.619  -1.694  -5.117  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.201  -1.329  -6.062  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.077   2.011  -4.955  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.099  -1.472  -4.147  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.310  -0.085  -5.122  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.412   1.371  -3.236  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.124   0.559  -3.248  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.746  -1.721  -0.391  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.914  -1.951  -2.116  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.929  -0.800  -1.326  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.150  -1.179  -0.118  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.454   0.771   1.239  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.721  -0.706   1.837  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.396  -0.224   1.023  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.872   2.542   1.988  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.542   3.661   1.741  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.945   3.091   3.336  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.974   0.482   3.674  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.568  -0.227   3.280  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.143   2.301   4.980  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.128  -0.755   8.168  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.758  -1.236   7.165  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.225  -3.668   7.700  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.518  -5.323   9.508  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.097  -4.863  12.704  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.177  -2.866  12.151  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.113  -1.206  10.374  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.754   0.917   4.232  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.509   1.908   6.273  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.484   4.678   4.078  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.828   4.205   3.777  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.845   4.767   2.443  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.065   3.555   2.017  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.395   3.180   3.700  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.267   1.869   2.523  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.171   1.078   1.769  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.150   3.650   0.479  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.789   3.064   0.375  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.533   2.345  -1.570  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.179   1.029  -0.625  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.766   2.786  -1.867  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.050   3.099  -0.198  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.053   1.925  -1.027  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.284  -1.497  -2.365  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.087  -3.442  -1.561  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.717  -3.110  -2.591  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4   45    1    3                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6   10   44    5    7                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   56                                                       
CONECT   10   11    6   57   58                                             
CONECT   11   12   10   59   60                                             
CONECT   12   11   13   42   14                                             
CONECT   13   12   61   62   63                                             
CONECT   14   44   15   12                                                  
CONECT   15   14   16   64                                                  
CONECT   16   17   15   65   66                                             
CONECT   17   18   42   16   67                                             
CONECT   18   20   39   17   19                                             
CONECT   19   18   68   69   70                                             
CONECT   20   18   21   71   72                                             
CONECT   21   34   22   20   73                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   74                                                  
CONECT   26   25   27   75                                                  
CONECT   27   33   28   26                                                  
CONECT   28   29   27   76                                                  
CONECT   29   28   30   77                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30   78                                                       
CONECT   32   30   33   79                                                  
CONECT   33   32   27   80                                                  
CONECT   34   35   21   36   81                                             
CONECT   35   34   82                                                       
CONECT   36   39   37   38   34                                             
CONECT   37   36   83   84   85                                             
CONECT   38   36   86   87   88                                             
CONECT   39   36   18   40   89                                             
CONECT   40   39   41   90   91                                             
CONECT   41   40   42   92   93                                             
CONECT   42   41   43   17   12                                             
CONECT   43   42   94   95   96                                             
CONECT   44   14    6   45   97                                             
CONECT   45   44    2   98   99                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   -3.9407   -4.0085   -3.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -3.8553   -3.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976   -5.2655   -3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -3.1990   -5.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -1.7369   -5.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.8463   -3.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8231    0.4385   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.7259   -3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    1.2720   -5.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.5458   -4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.3993   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.0833   -1.5972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096   -1.1890   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -0.7590   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.6976   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.0133    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.6287    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1176    1.5768    2.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8514    2.7738    2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.7385    3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    1.4205    4.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7525    0.4775    5.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.3425    6.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.9384    6.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -0.6367    7.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.3423    7.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.3209    8.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -3.4803    8.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -4.4221    9.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.2021   10.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -5.1462   11.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -3.0518   11.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -2.1101   10.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.8299    4.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6945    2.4885    5.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    2.7265    3.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8339    4.1660    3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    2.8375    2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.0201    1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7556    2.7420    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    1.8017   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.1685   -0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0278    2.2924   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -1.5153   -2.5610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8040   -3.0102   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -3.0501   -3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -4.6266   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -4.4933   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -5.7635   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -5.2250   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -5.8963   -4.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -3.7543   -5.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -3.2610   -5.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -1.6942   -5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.3285   -6.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    2.0110   -4.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.4719   -4.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.0847   -5.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    1.3706   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.5585   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.7207   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -1.9508   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.7996   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.1786   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.7714    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.7059    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.2238    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    2.5424    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    3.6608    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    3.0908    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.4816    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -0.2270    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    2.3005    4.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.7545    8.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -1.2356    7.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -3.6680    7.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -5.3228    9.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -4.8626   12.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -2.8665   12.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2061   10.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.9167    4.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.9076    6.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    4.6778    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    4.2053    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    4.7670    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    3.5551    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    3.1795    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    1.8689    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.0781    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    3.6504    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    3.0645    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    2.3454   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.0290   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    2.7857   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    3.0992   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.9254   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -1.4969   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -3.4421   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -3.1095   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 39  1  0
 14 44  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
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 18 20  1  0
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 30 31  1  0
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  2  1  1  1
 28 29  2  0
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 21 22  1  0
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 17 16  1  0
 12 13  1  1
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  2  3  1  0
 14 15  2  0
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 15 16  1  0
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  7  9  1  0
 27 28  1  0
  7  8  2  0
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  9 56  1  0
 25 74  1  0
 26 75  1  0
M  END

View in JSmol

Synonyms

Value	Source
2a-(4-Hydroxy-trans-cinnamoyloxy)-3b-hydroxy-5a-oleana-12-ene-28-Oate	Generator
2a-(4-Hydroxy-trans-cinnamoyloxy)-3b-hydroxy-5a-oleana-12-ene-28-Oic acid	Generator
2alpha-(4-Hydroxy-trans-cinnamoyloxy)-3beta-hydroxy-5alpha-oleana-12-ene-28-Oate	Generator
2Α-(4-hydroxy-trans-cinnamoyloxy)-3β-hydroxy-5α-oleana-12-ene-28-Oate	Generator
2Α-(4-hydroxy-trans-cinnamoyloxy)-3β-hydroxy-5α-oleana-12-ene-28-Oic acid	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-hydroxy-11-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-hydroxy-11-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(32(42)35(3,4)29(36)16-17-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40,42H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1

InChI Key

SCUAVOSMBKGQAQ-DBNVPYPFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hippophae rhamnoides	JEOL database	Yang, Z. -G., et al, Chem. Pharm. Bull. 55, 15 (2007)
Hippophae rhamnoides L.	Plant	KNApSAcK

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
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	7.13	ALOGPS
logP	8.25	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	176.53 m³·mol⁻¹	ChemAxon
Polarizability	72.14 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17263101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16105265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, Z. -G., et al. (2007). Yang, Z. -G., et al, Chem. Pharm. Bull. 55, 15 (2007). Chem. Pharm. Bull..

Showing NP-Card for 2-O-trans-p-coumaroyl maslinic acid (NP0032726)

MOL for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

3D MOL for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

3D SDF for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

3D-SDF for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

PDB for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

3D PDB for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

SMILES for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

INCHI for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

Structure for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)

3D Structure for NP0032726 (2-O-trans-p-coumaroyl maslinic acid)