NP-MRD: Showing NP-Card for Agatholal (NP0140452)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 21:35:05 UTC

Updated at

2022-06-29 21:35:05 UTC

NP-MRD ID

NP0140452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agatholal

Description

Agatholal belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Agatholal is found in Calocedrus formosana, Cryptomeria japonica, Pinus ponderosa and Pinus sibirica. Agatholal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.2009    0.0732   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.6243   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -1.7440   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -1.5873   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -0.1516   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9922    0.3359    0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3413    0.1610   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -0.4962    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.6888    1.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    1.7820    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    2.4050    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.7522   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.2207    0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2981    0.0458    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.3414   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1412   -1.5977   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.7138    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.7953    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -0.8786   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.1188    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    1.0253    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.3327    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.1192   -4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.8931   -3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -1.7069   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -2.7354   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.7207   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -2.3226    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    0.3965   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.8798    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.8655    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    0.3307   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    0.0380    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    2.3956    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    1.8966    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    2.7120    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    3.4279    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.8994   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    2.1412    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.4191    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.7537    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -0.9922    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    0.4157   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.8752   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -2.4851   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -1.7179    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -2.7498    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.1095   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -1.1532   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -1.6659   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    0.2449    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.8988    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    0.7346    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.9172    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 15 13  1  0
 13 14  1  1
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
 13  5  1  0
  6  5  1  0
  5 29  1  6
  4 27  1  0
  4 28  1  0
  3 25  1  0
  3 26  1  0
  1 23  1  0
  1 24  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
M  END


  Mrv1652309272006302D          

 23 24  0  0  0  0            999 V2000
 9999.9989 9999.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.286510000.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.572010000.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.572010001.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.286510001.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.286510002.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.999910003.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.859610001.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8596 9999.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2859 9999.3068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5714 9998.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5714 9998.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2859 9997.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0004 9998.8943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7117 9999.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4262 9998.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9997 9997.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4266 9998.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9988 9998.0691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.2289 9997.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1868 9997.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7129 9997.6570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.0443 9997.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 11  9  2  0  0  0  0
 10  2  1  6  0  0  0
 15 14  1  0  0  0  0
 14  1  1  6  0  0  0
 19 17  1  1  0  0  0
 22 20  1  6  0  0  0
 22 21  1  0  0  0  0
 20 23  2  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\CO)[C@@]1(C)CCC[C@]2(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1

> <INCHI_KEY>
FSLWKIHHQUNBQK-AKZLODSSSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.580556976778205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.192386793000002

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030360416742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.84559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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    8666.6658666.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.3358666.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.0018667.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.0018669.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.3358670.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.3358671.545   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8666.6668672.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8662.6718670.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6718665.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3348665.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0008664.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0008663.063   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3348662.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.6678664.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.9958665.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.3298664.603   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0    8666.6668661.732   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0    8669.3308663.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6648663.062   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.9618661.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.0158661.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.9978662.293   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8670.4838661.325   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3   10                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9   11                                                            
CONECT   10   11   14    2                                                  
CONECT   11   10   12    9                                                  
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14   10   15    1   19                                             
CONECT   15   16   14                                                       
CONECT   16   15   18                                                       
CONECT   17   19                                                            
CONECT   18   22   16                                                       
CONECT   19   17   22   13   14                                             
CONECT   20   22   23                                                       
CONECT   21   22                                                            
CONECT   22   20   21   18   19                                             
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
Contortolal	PhytoBank
15-Hydroxylabda-8(20),13-dien-19-al	PhytoBank
15-Hydroxy-delta8(20),13-labdadien-19-al	PhytoBank
15-Hydroxy-Δ8(20),13-labdadien-19-al	PhytoBank
Isoagatholal	PhytoBank
Isoagatotal	PhytoBank

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

(1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carbaldehyde

Traditional Name

(1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\CO)[C@@]1(C)CCC[C@]2(C)C=O

InChI Identifier

InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1

InChI Key

FSLWKIHHQUNBQK-AKZLODSSSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Calocedrus formosana	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Pinus ponderosa	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	4.78	ALOGPS
logP	4.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.85 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28424551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agatholal (NP0140452)

MOL for NP0140452 (Agatholal)

3D MOL for NP0140452 (Agatholal)

3D SDF for NP0140452 (Agatholal)

3D-SDF for NP0140452 (Agatholal)

PDB for NP0140452 (Agatholal)

3D PDB for NP0140452 (Agatholal)

SMILES for NP0140452 (Agatholal)

INCHI for NP0140452 (Agatholal)

Structure for NP0140452 (Agatholal)

3D Structure for NP0140452 (Agatholal)