NP-MRD: Showing NP-Card for (+)-Gentiatriculin (NP0072541)

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Record Information

Version

2.0

Created at

2022-04-28 17:53:03 UTC

Updated at

2022-04-28 17:53:03 UTC

NP-MRD ID

NP0072541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Gentiatriculin

Description

Urs-12-ene-3beta,28-diol 3-palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Gentiatriculin is found in Gentiana lutea and Gnetiana lutea. Urs-12-ene-3beta,28-diol 3-palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007312D          

 52 56  0  0  0  0            999 V2000
   -1.4508    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4508   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7363    0.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0218   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0219    0.8026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4071    0.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4070    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    1.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1214    2.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5505    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    3.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1213    2.8653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8798   -0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3101   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7390   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4534   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1679   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8824   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5969   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3113   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
  3 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 27  1  1  0  0  0
  9 28  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 21 33  1  6  0  0  0
 11 34  1  6  0  0  0
 10 35  1  6  0  0  0
 18 29  1  1  0  0  0
  5 36  1  6  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 24 26  2  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
   15.3163   -2.3336   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189   -1.3903   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6070   -0.8218   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317   -0.0695    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0378    0.5156    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -0.5699    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008   -0.0036    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2955    0.9199   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    1.5673   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249    0.8297   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -0.1997    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.7167   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -1.7718    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.2737    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.1389    2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -0.5584    1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.7065    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.4209    1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.1238    1.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0703    0.4376    2.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.4120    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.2856    1.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7871    2.7006    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.9093    0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4508    1.6847   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    1.0420   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    1.2180   -0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3020    2.6580   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    0.8626    0.9734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3429    1.2377    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3577   -2.4462    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8164   -2.1907    0.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.7969    1.2750   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8128    0.9695   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    0.3395   -0.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4871   -0.9534   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.9368    0.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0367    2.3040    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.2188   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2435   -1.8778    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783   -3.2438   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3707   -2.6623   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265   -1.9105   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9579   -1.2048   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0661   -2.0915    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3642    0.5306    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0056    0.0569    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3389   -2.4355   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -2.8778    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49129  1  0
M  END


  Mrv1652309272007312D          

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M  END
> <DATABASE_ID>
NP0072541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(3)34(2)25-30-46(41,33-47)32-31-44(36,45)7/h23,34-35,37-39,41,47H,9-22,24-33H2,1-8H3/t34-,35+,37+,38-,39+,41+,43+,44-,45-,46-/m1/s1

> <INCHI_KEY>
WRLVTAGLGBPGQA-IRJKKAKDSA-N

> <FORMULA>
C46H80O3

> <MOLECULAR_WEIGHT>
681.143

> <EXACT_MASS>
680.610746436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.88080021864114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
13.030395556333332

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.953297110466607

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0696273818130049

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
207.34689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -2.708   1.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.042   0.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.042  -0.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.708  -1.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.374  -0.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.374   0.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.041  -1.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.293  -0.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.293   0.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.041   1.498   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.627   1.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.626   3.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.293   3.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.041   3.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.961   0.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.294   1.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.294   3.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.960   3.808   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.628   3.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.627   5.349   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.293   6.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.960   5.349   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.376  -1.582   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.709  -0.812   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.043  -1.582   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.709   0.728   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.374   2.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.293   2.268   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       3.960   2.268   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       2.626   6.118   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.628   2.269   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.628   0.729   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.293   7.659   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.627  -0.041   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.041  -0.042   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.708  -0.042   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -3.797  -2.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.619  -2.671   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.377  -0.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.710  -1.582   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.044  -0.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.378  -1.582   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.711  -0.812   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.045  -1.583   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.379  -0.813   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.712  -1.583   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.046  -0.813   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.380  -1.583   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -22.713  -0.813   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -24.047  -1.583   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -25.381  -0.813   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -26.714  -1.583   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   37   38                                             
CONECT    5    4    6    7   36                                             
CONECT    6    1    5   10   27                                             
CONECT    7    8    5                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   28                                             
CONECT   10    9    6   14   35                                             
CONECT   11   12    9   15   34                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   16   11                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   17   12   22   29                                             
CONECT   19   20   17                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   18   30                                                  
CONECT   23    3   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   39                                                       
CONECT   26   24                                                            
CONECT   27    6                                                            
CONECT   28    9                                                            
CONECT   29   18                                                            
CONECT   30   22                                                            
CONECT   31   17   32                                                       
CONECT   32   31                                                            
CONECT   33   21                                                            
CONECT   34   11                                                            
CONECT   35   10                                                            
CONECT   36    5                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39   25   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
Urs-12-ene-3b,28-diol 3-palmitate	Generator
Urs-12-ene-3b,28-diol 3-palmitic acid	Generator
Urs-12-ene-3beta,28-diol 3-palmitic acid	Generator
Urs-12-ene-3β,28-diol 3-palmitate	Generator
Urs-12-ene-3β,28-diol 3-palmitic acid	Generator
(+)-Gentiatriculin	PhytoBank
Gentiatriculin	PhytoBank

Chemical Formula

C₄₆H₈₀O₃

Average Mass

681.1430 Da

Monoisotopic Mass

680.61075 Da

IUPAC Name

(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

Traditional Name

(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C2(C)C

InChI Identifier

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(3)34(2)25-30-46(41,33-47)32-31-44(36,45)7/h23,34-35,37-39,41,47H,9-22,24-33H2,1-8H3/t34-,35+,37+,38-,39+,41+,43+,44-,45-,46-/m1/s1

InChI Key

WRLVTAGLGBPGQA-IRJKKAKDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gentiana lutea	Plant	KNApSAcK
Gnetiana lutea	-	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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	10.28	ALOGPS
logP	13.03	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	18.95	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	207.35 m³·mol⁻¹	ChemAxon
Polarizability	89.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15922573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Gentiatriculin (NP0072541)

MOL for NP0072541 ((+)-Gentiatriculin)

3D MOL for NP0072541 ((+)-Gentiatriculin)

3D SDF for NP0072541 ((+)-Gentiatriculin)

3D-SDF for NP0072541 ((+)-Gentiatriculin)

PDB for NP0072541 ((+)-Gentiatriculin)

3D PDB for NP0072541 ((+)-Gentiatriculin)

SMILES for NP0072541 ((+)-Gentiatriculin)

INCHI for NP0072541 ((+)-Gentiatriculin)

Structure for NP0072541 ((+)-Gentiatriculin)

3D Structure for NP0072541 ((+)-Gentiatriculin)