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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:36:22 UTC

Update Date

2021-09-24 01:36:22 UTC

HMDB ID

HMDB0303399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quillajasaponin

Description

9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

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


  Mrv1533004171506382D          

 35 39  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0303399
     RDKit          3D
Quillajasaponin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.6307    2.2129    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 81  1  0
M  END


  Mrv1533004171506382D          

 35 39  0  0  0  0            999 V2000
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    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -6.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303399

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)

> <INCHI_KEY>
MQUFAARYGOUYEV-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.942896386551816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-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>
4.84

> <JCHEM_LOGP>
4.397098713000002

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.300946646411354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608656387061117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.998806393319378

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
135.9318

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quillaic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303399
     RDKit          3D
Quillajasaponin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.6307    2.2129    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    1.6393    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    2.7808   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    0.5162   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.5720   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.0198    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -1.5901    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -2.8274    1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702   -0.8899    2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.0958   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -3.2901   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -2.2799    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -1.0640    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -0.8761    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.1066    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.0940   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.2184   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.1510   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.6579   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.8020   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.1880    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    1.8901    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    1.1049    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.7268    1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -0.0434   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.2502    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535    0.1448   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    0.5421   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.4693   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -1.6527    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -2.1564   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -1.1367   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.7218   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.0850    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    1.3508    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    1.8250    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    1.9314    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860    3.3105    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.3753   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    3.2193   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    3.5582   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.9441   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    0.0768    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.3217   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.4625   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.7525    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.9370   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -4.0637   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -2.5508    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -3.1950    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    0.2072    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.3293    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -1.3417    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    1.8810   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    2.2550   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    1.2938   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -0.0756   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.6710   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    1.9139   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    2.7559   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.4273    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.9345    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    2.9073    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    2.0959    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    1.8355    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.2869    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -2.0031   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -0.8329    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -1.5654    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -0.0549   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.7647   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -1.4284    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -2.4687    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -2.9520   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.7297    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -2.7314   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -1.7887   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.9752   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.3179    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    1.4520    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.2092    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  6  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.173 -12.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   32                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31   33                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18   26                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   10   15   30                                             
CONECT   30   29                                                            
CONECT   31   12    6   32                                                  
CONECT   32   31    2                                                       
CONECT   33    6   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0303399
HETATM    1  C1  UNL     1      -5.631   2.213   1.281  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.564   1.639   0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.399   2.781  -0.700  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.228   0.516  -0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.358  -0.572  -0.870  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.437  -1.020   0.226  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.252  -1.590   1.331  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.083  -2.827   1.603  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.170  -0.890   2.082  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.554  -2.096  -0.380  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.271  -3.290  -0.283  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.281  -2.280   0.373  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.387  -1.064   0.393  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.023  -0.876   1.826  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.305   0.107   0.122  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.975   1.094  -0.641  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.322   1.218  -1.340  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.314   0.151  -1.065  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.571   0.658  -0.456  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.029   1.802  -1.391  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.575   1.188   0.903  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.898   1.890   1.134  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.086   1.105   0.765  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.798   0.727   1.929  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.936  -0.043  -0.159  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.642  -1.250   0.494  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.754   0.145  -1.424  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.888   0.542  -1.272  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.580  -0.469  -0.546  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.096  -1.653   0.216  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.747  -2.156  -0.161  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.747  -1.137  -0.583  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.097  -1.722  -1.868  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.622   0.085   0.829  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.302   1.351   1.054  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.337   1.825   2.296  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.638   1.931   0.979  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.486   3.311   1.339  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.927   2.375  -1.633  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.353   3.219  -0.979  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.787   3.558  -0.220  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.766   0.944  -1.271  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.049   0.077   0.242  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.808  -0.322  -1.807  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.027  -1.463  -1.083  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.959  -0.753   3.081  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.456  -1.937  -1.470  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.692  -4.064  -0.066  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.617  -2.551   1.429  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.784  -3.195   0.034  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.032   0.207   2.130  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.963  -1.329   2.118  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.741  -1.342   2.483  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.745   1.881  -0.766  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.759   2.255  -1.186  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.028   1.294  -2.439  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.722  -0.076  -2.133  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.602   1.671  -2.389  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.108   1.914  -1.428  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.653   2.756  -0.924  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.528   0.427   1.709  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.780   1.935   1.133  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.830   2.907   0.700  1.00  0.00           H  
HETATM   64  H29 UNL     1       3.928   2.096   2.247  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.796   1.835   0.264  1.00  0.00           H  
HETATM   66  H31 UNL     1       6.564   1.287   2.120  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.800  -2.003  -0.277  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.671  -0.833   0.725  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.176  -1.565   1.422  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.371  -0.055  -2.402  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.577  -0.765  -1.637  1.00  0.00           H  
HETATM   72  H37 UNL     1       3.183  -1.428   1.297  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.863  -2.469   0.049  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.912  -2.952  -0.944  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.332  -2.730   0.695  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.239  -2.731  -1.774  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.011  -1.789  -2.558  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.526  -0.975  -2.352  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.341  -0.318   1.862  1.00  0.00           H  
HETATM   80  H45 UNL     1      -3.581   1.452   2.162  1.00  0.00           H  
HETATM   81  H46 UNL     1      -2.616   2.209   0.931  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   35
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   10   34
CONECT    7    8    8    9
CONECT    9   46
CONECT   10   11   12   47
CONECT   11   48
CONECT   12   13   49   50
CONECT   13   14   15   32
CONECT   14   51   52   53
CONECT   15   16   16   34
CONECT   16   17   54
CONECT   17   18   55   56
CONECT   18   19   32   57
CONECT   19   20   21   29
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   27   29
CONECT   26   67   68   69
CONECT   27   28   28   70
CONECT   29   30   71
CONECT   30   31   72   73
CONECT   31   32   74   75
CONECT   32   33
CONECT   33   76   77   78
CONECT   34   35   79
CONECT   35   80   81
END

HMDB0303399
     RDKit          3D
Quillajasaponin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.6307    2.2129    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    1.6393    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    2.7808   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    0.5162   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.5720   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.0198    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -1.5901    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -2.8274    1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702   -0.8899    2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.0958   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -3.2901   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -2.2799    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -1.0640    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -0.8761    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.1066    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.0940   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.2184   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.1510   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.6579   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.8020   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.1880    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    1.8901    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    1.1049    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.7268    1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -0.0434   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.2502    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535    0.1448   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    0.5421   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.4693   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -1.6527    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -2.1564   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -1.1367   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.7218   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.0850    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    1.3508    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    1.8250    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    1.9314    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860    3.3105    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.3753   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    3.2193   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    3.5582   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.9441   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    0.0768    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.3217   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.4625   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.7525    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.9370   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -4.0637   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -2.5508    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -3.1950    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    0.2072    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.3293    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -1.3417    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    1.8810   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    2.2550   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    1.2938   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -0.0756   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.6710   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    1.9139   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    2.7559   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.4273    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.9345    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    2.9073    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    2.0959    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    1.8355    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.2869    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -2.0031   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -0.8329    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -1.5654    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -0.0549   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.7647   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -1.4284    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -2.4687    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -2.9520   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.7297    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -2.7314   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -1.7887   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.9752   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.3179    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    1.4520    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.2092    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  6  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.693

Monoisotopic Molecular Weight

486.334524581

IUPAC Name

9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-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

quillaic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)

InChI Key

MQUFAARYGOUYEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.84	ALOGPS
logP	4.4	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.93 m³·mol⁻¹	ChemAxon
Polarizability	55.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.175	32859911
AllCCS	[M+H-H2O]+	216.631	32859911
AllCCS	[M+Na]+	219.986	32859911
AllCCS	[M+NH4]+	219.585	32859911
AllCCS	[M-H]-	214.009	32859911
AllCCS	[M+Na-2H]-	216.132	32859911
AllCCS	[M+HCOO]-	218.614	32859911
DeepCCS	[M-2H]-	250.853	30932474
DeepCCS	[M+Na]+	226.334	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 10V, Positive-QTOF	splash10-0gb9-0000900000-5179780c3d349e203116	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 20V, Positive-QTOF	splash10-0v4i-0000900000-a2056c294a30f207afd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 40V, Positive-QTOF	splash10-02mi-4076900000-9c0175305a0654523a33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 10V, Negative-QTOF	splash10-000i-0000900000-f89621f7393c05c95a41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 20V, Negative-QTOF	splash10-00dl-0000900000-23d14a97ccb07fc6a677	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 40V, Negative-QTOF	splash10-0203-1000900000-29e05c67248df2e60a7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 10V, Positive-QTOF	splash10-000i-0000900000-2f5219a01784809da6d4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 20V, Positive-QTOF	splash10-014i-0309600000-9a1221e850fa137815b3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 40V, Positive-QTOF	splash10-000i-3931300000-be788d3f92f52b22b89b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 10V, Negative-QTOF	splash10-000i-0000900000-6a75a140e72d68a6c193	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 20V, Negative-QTOF	splash10-01w3-0000900000-7671da438e35ba225e08	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillajasaponin 40V, Negative-QTOF	splash10-00di-0000900000-404b38ad89d342cdfd81	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013025

KNApSAcK ID

Not Available

Chemspider ID

3681498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483642

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quillajasaponin (HMDB0303399)

MOL for HMDB0303399 (Quillajasaponin)

3D MOL for HMDB0303399 (Quillajasaponin)

3D SDF for HMDB0303399 (Quillajasaponin)

3D-SDF for HMDB0303399 (Quillajasaponin)

PDB for HMDB0303399 (Quillajasaponin)

3D PDB for HMDB0303399 (Quillajasaponin)

SMILES for HMDB0303399 (Quillajasaponin)

INCHI for HMDB0303399 (Quillajasaponin)

Structure for HMDB0303399 (Quillajasaponin)

3D Structure for HMDB0303399 (Quillajasaponin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra