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Showing NP-Card for 3beta-stearyloxy-urs-12-ene (NP0031704)

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Record Information
Version2.0
Created at2021-06-19 22:42:48 UTC
Updated at2021-06-30 00:00:27 UTC
NP-MRD IDNP0031704
Secondary Accession NumbersNone
Natural Product Identification
Common Name3beta-stearyloxy-urs-12-ene
Provided ByJEOL DatabaseJEOL Logo
DescriptionAlpha-Amyryl stearate, also known as a-amyryl stearic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-stearyloxy-urs-12-ene is found in Maytenus salicifolia. 3beta-stearyloxy-urs-12-ene was first documented in 2006 (Miranda, R. R. S., et al.). Based on a literature review very few articles have been published on alpha-Amyryl stearate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0031704 (3beta-stearyloxy-urs-12-ene)


  Mrv1652306202100423D          

134138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0031704 (3beta-stearyloxy-urs-12-ene)

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0031704 (3beta-stearyloxy-urs-12-ene)


  Mrv1652306202100423D          

134138  0  0  0  0            999 V2000
    5.8282    3.2369   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9277   -3.3494   -1.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5578   -2.1886   -1.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8059   -1.9428   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.8885   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8971    0.2902   -2.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1210   -0.0844   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -1.3355   -3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.5169   -5.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841   -1.6330   -4.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1180   -0.4191   -3.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.8309   -6.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8769   -1.9912   -5.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -3.0619   -6.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3595   -2.9222   -7.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4672   -2.6669   -5.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9258   -2.2751   -6.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -3.9537   -5.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5786   -3.7846   -3.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2543   -2.5697   -2.9149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9627   -2.9926   -2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -1.5995    2.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8401   -2.8871    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.3390    2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.7418   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    4.1487   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    2.5664   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    2.6252   -2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    3.9581   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    4.8470   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    5.4810   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    3.7863   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    3.0992   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    5.9742   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    5.2861   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    4.2555    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    3.5701   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    5.7750   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    6.4349    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    4.0774    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    5.7146    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    3.7937    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    4.1982    3.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    6.6260    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    6.1489    3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    6.4127    5.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    5.2277    5.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    3.4300    5.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    4.2351    6.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    5.5964    5.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    4.9162    3.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    2.6937    4.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    3.9105    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    2.8771    6.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    4.0542    7.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.9554    8.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.2658    7.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.5667    6.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.1332    7.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -0.8160    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    1.3163    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.5534    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.2900    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.5238    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.6980   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    0.7759    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.6274   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.1054    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -2.7516   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -3.8650    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -3.7400   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -4.1926   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -1.5776   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.2201   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.8648   -3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -1.1110   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0031704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h26,36-37,39-41,43H,10-25,27-35H2,1-9H3/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1

> <INCHI_KEY>
YZNKJAIYHYWQAA-VYGXFWHYSA-N

> <FORMULA>
C48H84O2

> <MOLECULAR_WEIGHT>
693.198

> <EXACT_MASS>
692.647131945

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
88.69492721596137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl octadecanoate

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
15.200304042999996

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
214.77420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0031704 (3beta-stearyloxy-urs-12-ene)

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
    5.8282    3.2369   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0031704 (3beta-stearyloxy-urs-12-ene)

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       5.828   3.237  -1.389  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.843   3.552  -2.504  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.771   4.567  -2.100  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.796   4.028  -1.053  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.693   5.043  -0.746  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.715   4.499   0.298  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.394   5.507   0.604  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.449   4.966   1.574  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.938   4.601   2.973  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.347   5.794   3.727  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.044   5.492   5.199  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.973   4.374   5.457  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.371   4.691   4.930  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.390   3.558   5.105  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.699   3.171   6.555  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.866   2.026   7.151  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.131   0.659   6.519  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.239   0.377   5.334  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.033   0.577   5.309  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.973  -0.144   4.313  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.264  -0.453   3.093  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.127   0.826   2.266  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.474   0.575   0.910  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.177  -0.516   0.048  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.536   0.065  -0.419  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.333  -1.804   0.935  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.897  -2.973   0.101  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.928  -3.349  -1.023  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.558  -2.189  -1.990  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.806  -1.943  -2.893  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.213  -0.889  -1.168  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.897   0.290  -2.117  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.121  -0.084  -3.343  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.204  -1.335  -3.729  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.039  -1.517  -5.013  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.584  -1.633  -4.751  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.118  -0.419  -3.972  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.366  -1.831  -6.077  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.877  -1.991  -5.871  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.840  -3.062  -6.821  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.359  -2.922  -7.133  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.467  -2.667  -5.895  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.926  -2.275  -6.455  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.352  -3.954  -5.045  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.579  -3.785  -3.840  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.254  -2.570  -2.915  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.963  -2.993  -2.036  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.012  -1.599   2.340  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.840  -2.887   3.195  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.531  -1.339   2.271  0.00  0.00           C+0
HETATM   51  H   UNK     0       5.338   2.742  -0.546  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.309   4.149  -1.021  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.611   2.566  -1.758  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.371   2.625  -2.849  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.403   3.958  -3.355  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.209   4.847  -3.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.250   5.481  -1.729  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.330   3.786  -0.127  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.344   3.099  -1.420  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.142   5.974  -0.379  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.149   5.286  -1.667  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.267   4.255   1.212  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.266   3.570  -0.072  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.900   5.775  -0.332  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.040   6.435   0.994  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.916   4.077   1.132  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.245   5.715   1.673  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.202   3.794   2.898  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.782   4.198   3.546  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.061   6.626   3.695  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.561   6.149   3.228  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.312   6.413   5.676  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.982   5.228   5.703  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.614   3.430   5.032  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.023   4.235   6.542  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.748   5.596   5.422  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.320   4.916   3.859  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.086   2.694   4.513  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.327   3.910   4.653  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.756   2.877   6.610  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.602   4.054   7.198  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.142   1.955   8.211  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.800   2.266   7.130  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.185   0.567   6.233  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.927  -0.133   7.250  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.256  -0.816   3.341  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.100   1.316   2.160  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.516   1.553   2.816  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.429   0.290   1.088  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.446   1.524   0.364  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.302  -0.698  -0.565  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.956   0.776   0.295  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.461   0.627  -1.350  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.302  -2.105   1.186  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.887  -2.752  -0.306  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.023  -3.865   0.721  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.039  -3.740  -0.523  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.348  -4.193  -1.585  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.664  -1.578  -2.334  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.618  -1.220  -3.690  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.162  -2.865  -3.361  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.261  -1.111  -0.668  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.316   1.046  -1.575  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.806   0.786  -2.466  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.203   0.762  -3.947  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.922  -0.599  -5.612  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.786  -2.515  -4.139  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.623  -0.311  -3.002  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.184  -0.521  -3.747  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.976   0.507  -4.538  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.211  -0.948  -6.713  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.335  -1.062  -5.521  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.097  -2.781  -5.144  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.373  -2.251  -6.813  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.022  -3.971  -6.236  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.385  -3.187  -7.765  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.246  -2.092  -7.843  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.020  -3.821  -7.663  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.852  -1.400  -7.112  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.646  -2.020  -5.676  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.354  -3.095  -7.044  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.337  -4.282  -4.696  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.032  -4.775  -5.664  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.557  -4.712  -3.252  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.592  -3.731  -4.239  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.369  -2.164  -1.448  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.787  -3.381  -2.636  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.729  -3.810  -1.352  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.156  -2.725   4.232  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.443  -3.717   2.813  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.794  -3.211   3.219  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.775  -0.343   1.902  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.990  -1.416   3.264  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.037  -2.072   1.635  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54   55                                             
CONECT    3    4    2   56   57                                             
CONECT    4    5    3   58   59                                             
CONECT    5    6    4   60   61                                             
CONECT    6    7    5   62   63                                             
CONECT    7    8    6   64   65                                             
CONECT    8    9    7   66   67                                             
CONECT    9   10    8   68   69                                             
CONECT   10   11    9   70   71                                             
CONECT   11   12   10   72   73                                             
CONECT   12   13   11   74   75                                             
CONECT   13   14   12   76   77                                             
CONECT   14   15   13   78   79                                             
CONECT   15   16   14   80   81                                             
CONECT   16   17   15   82   83                                             
CONECT   17   18   16   84   85                                             
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18                                                       
CONECT   21   20   22   48   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   89   90                                             
CONECT   24   25   31   23   26                                             
CONECT   25   24   91   92   93                                             
CONECT   26   27   48   24   94                                             
CONECT   27   26   28   95   96                                             
CONECT   28   27   29   97   98                                             
CONECT   29   46   30   28   31                                             
CONECT   30   29   99  100  101                                             
CONECT   31   32   24   29  102                                             
CONECT   32   31   33  103  104                                             
CONECT   33   34   32  105                                                  
CONECT   34   33   46   35                                                  
CONECT   35   34   42   36  106                                             
CONECT   36   37   35   38  107                                             
CONECT   37   36  108  109  110                                             
CONECT   38   39   40   36  111                                             
CONECT   39   38  112  113  114                                             
CONECT   40   41   38  115  116                                             
CONECT   41   42   40  117  118                                             
CONECT   42   43   44   35   41                                             
CONECT   43   42  119  120  121                                             
CONECT   44   45   42  122  123                                             
CONECT   45   46   44  124  125                                             
CONECT   46   29   34   45   47                                             
CONECT   47   46  126  127  128                                             
CONECT   48   21   26   49   50                                             
CONECT   49   48  129  130  131                                             
CONECT   50   48  132  133  134                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   41                                                            
CONECT  118   41                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
CONECT  122   44                                                            
CONECT  123   44                                                            
CONECT  124   45                                                            
CONECT  125   45                                                            
CONECT  126   47                                                            
CONECT  127   47                                                            
CONECT  128   47                                                            
CONECT  129   49                                                            
CONECT  130   49                                                            
CONECT  131   49                                                            
CONECT  132   50                                                            
CONECT  133   50                                                            
CONECT  134   50                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  276    0
END
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3D PDB for NP0031704 (3beta-stearyloxy-urs-12-ene)

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SMILES for NP0031704 (3beta-stearyloxy-urs-12-ene)
[H]C1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]
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INCHI for NP0031704 (3beta-stearyloxy-urs-12-ene)
InChI=1S/C48H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h26,36-37,39-41,43H,10-25,27-35H2,1-9H3/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1
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View in JSmol
Synonyms
ValueSource
a-Amyryl stearateGenerator
a-Amyryl stearic acidGenerator
alpha-Amyryl stearic acidGenerator
Α-amyryl stearateGenerator
Α-amyryl stearic acidGenerator
Chemical FormulaC48H84O2
Average Mass693.1980 Da
Monoisotopic Mass692.64713 Da
IUPAC Name(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl octadecanoate
Traditional Name(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H]C1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]
InChI Identifier
InChI=1S/C48H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h26,36-37,39-41,43H,10-25,27-35H2,1-9H3/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1
InChI KeyYZNKJAIYHYWQAA-VYGXFWHYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Maytenus salicifoliaJEOL database
    • Miranda, R. R. S., et al, Magn. Reson. Chem. 44, 127 (2006)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.89ALOGPS
logP15.2ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity214.77 m³·mol⁻¹ChemAxon
Polarizability88.69 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20120067  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21159082  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Miranda, R. R. S., et al. (2006). Miranda, R. R. S., et al, Magn. Reson. Chem. 44, 127 (2006). Mag. Reson. Chem..