NP-MRD: Showing NP-Card for Galbanic acid (NP0073874)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 19:05:36 UTC

Updated at

2022-04-28 19:05:36 UTC

NP-MRD ID

NP0073874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galbanic acid

Description

Galbanic acid, also known as galbanate, belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Galbanic acid is found in Ferula assa-foetida , Ferula gummosa , Ferula kokanica, Ferula microloba, Ferula spp. and Ferula szowitsiana. Based on a literature review very few articles have been published on Galbanic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221052D          

 29 31  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6704    0.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9525    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5151    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  1  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.2851   -0.4030   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.1229   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    0.0446   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.0733   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.3093    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -1.3761    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.0864    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9972   -3.3628    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -1.1765   -0.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6661   -1.7987   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.0604    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.2487   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -0.0139    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -0.5677    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -0.3359    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    0.4502    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    0.7057    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    1.5103    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    2.0274   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298    2.7577   -1.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    1.7645   -0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.0065   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    0.7865   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.1668   -0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1149    1.1241   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    2.4719   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    3.1427    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.6967    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    4.3661    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -1.4037    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -0.2283   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    0.4025    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -0.2313   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    1.0951   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -0.6683   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.6709    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.5870    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -2.1377    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.9718    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -2.3413    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -3.8142    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -4.1033    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -3.2973    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.5096   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -2.4610   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -1.1103   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.5515    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -2.0471    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -1.2063    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.7742    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823    0.2588    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    1.7157    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    1.2241   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.6505    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.8019   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    1.2782   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    3.1219   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    2.4165   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    4.8897   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
 24  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  9  7  1  0
 23 13  1  0
 22 16  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  7 40  1  6
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
 24 54  1  1
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 23 53  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
M  END


  Mrv1652304282221052D          

 29 31  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6704    0.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9525    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5151    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0073874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC([C@H](CCC(O)=O)[C@@]1(C)COC1=CC=C2C=CC(=O)OC2=C1)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1

> <INCHI_KEY>
CVWWNYPTZYQCSE-YFBXQHAESA-N

> <FORMULA>
C24H30O5

> <MOLECULAR_WEIGHT>
398.499

> <EXACT_MASS>
398.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.29547698254991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.830275777333335

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.493264888176748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848949765704492

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
112.40109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.851   0.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.378   1.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.895   1.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.421   3.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.885   0.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.388   2.894   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.872   2.627   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.345   1.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.828   0.912   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.841  -0.912   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.315  -2.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.304  -3.539   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.778  -4.986   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.821  -3.272   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.861  -1.447   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4                                                       
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22   29                                             
CONECT   15   14   16   24                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Galbanate	Generator

Chemical Formula

C₂₄H₃₀O₅

Average Mass

398.4990 Da

Monoisotopic Mass

398.20932 Da

IUPAC Name

3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

Traditional Name

3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC([C@H](CCC(O)=O)[C@@]1(C)COC1=CC=C2C=CC(=O)OC2=C1)=C(C)C

InChI Identifier

InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1

InChI Key

CVWWNYPTZYQCSE-YFBXQHAESA-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
Ferula assa-foetida	Plant	KNApSAcK
Ferula gummosa	Plant	KNApSAcK
Ferula kokanica	LOTUS Database	35616633
Ferula microloba	LOTUS Database	35616633
Ferula spp.	Plant	KNApSAcK
Ferula szowitziana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Coumarin
Monoterpenoid
Aromatic monoterpenoid
1-benzopyran
P-menthane monoterpenoid
Bicyclic monoterpenoid
Benzopyran
Carbocyclic fatty acid
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Fatty acyl
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.71	ALOGPS
logP	4.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.4 m³·mol⁻¹	ChemAxon
Polarizability	44.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00034520

Chemspider ID

5433363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7082474

PDB ID

Not Available

ChEBI ID

175181

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Galbanic acid (NP0073874)

MOL for NP0073874 (Galbanic acid)

3D MOL for NP0073874 (Galbanic acid)

3D SDF for NP0073874 (Galbanic acid)

3D-SDF for NP0073874 (Galbanic acid)

PDB for NP0073874 (Galbanic acid)

3D PDB for NP0073874 (Galbanic acid)

SMILES for NP0073874 (Galbanic acid)

INCHI for NP0073874 (Galbanic acid)

Structure for NP0073874 (Galbanic acid)

3D Structure for NP0073874 (Galbanic acid)