MiMeDB: Showing metabocard for 2beta-Methyldiploptene (MMDBc0011714)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:29:02 UTC

Update Date

2022-08-31 06:33:28 UTC

Metabolite ID

MMDBc0011714

Metabolite Identification

Common Name

2beta-Methyldiploptene

Description

2-methylhop-22(29)-ene belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). Based on a literature review a significant number of articles have been published on 2-methylhop-22(29)-ene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105292D          

 37 41  0  0  1  0            999 V2000
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6927   -1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 20  1  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  6  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  1  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  6  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  1  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  6  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
M  END


  Mrv1652305152105292D          

 37 41  0  0  1  0            999 V2000
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6927   -1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 20  1  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  6  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  1  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  6  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  1  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  6  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011714

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)C[C@]([H])(C)CC(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21-26H,1,10-19H2,2-9H3/t21-,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1

> <INCHI_KEY>
WRWGAVHZMRVAHC-CTUQLNGPSA-N

> <FORMULA>
C31H52

> <MOLECULAR_WEIGHT>
424.757

> <EXACT_MASS>
424.406901674

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07021516062021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,9S,10R,13R,14S,16R,19S)-1,2,9,14,16,18,18-heptamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
8.965876644333335

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
133.94139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,9S,10R,13R,14S,16R,19S)-1,2,9,14,16,18,18-heptamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      12.187   4.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.941   2.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.247  -1.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.385  -0.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       1.293  -1.897   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      10.948   3.125   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.283   1.998   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.953   0.700   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.664   2.068   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   11   25                                                       
CONECT   11   10   26                                                       
CONECT   12   15   22                                                       
CONECT   13   16   23                                                       
CONECT   14   17   24                                                       
CONECT   15   12   28                                                       
CONECT   16   13   30                                                       
CONECT   17   14   31                                                       
CONECT   18   21   27                                                       
CONECT   19   21   29                                                       
CONECT   20    1    2   22                                                  
CONECT   21    3   18   19   32                                             
CONECT   22   12   20   23   33                                             
CONECT   23   13   22   28   34                                             
CONECT   24   14   27   29   35                                             
CONECT   25   10   28   30   36                                             
CONECT   26   11   29   31   37                                             
CONECT   27    4    5   18   24                                             
CONECT   28    6   15   23   25                                             
CONECT   29    7   19   24   26                                             
CONECT   30    8   16   25   31                                             
CONECT   31    9   17   26   30                                             
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

Synonyms

Value	Source
(2beta)-2-Methylhop-22(29)-ene	ChEBI
(2b)-2-Methylhop-22(29)-ene	Generator
(2Β)-2-methylhop-22(29)-ene	Generator

Molecular Formula

C₃₁H₅₂

Average Mass

424.757

Monoisotopic Mass

424.406901674

IUPAC Name

(1R,2R,5S,6S,9S,10R,13R,14S,16R,19S)-1,2,9,14,16,18,18-heptamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

Traditional Name

(1R,2R,5S,6S,9S,10R,13R,14S,16R,19S)-1,2,9,14,16,18,18-heptamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)C[C@]([H])(C)CC(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C

InChI Identifier

InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21-26H,1,10-19H2,2-9H3/t21-,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1

InChI Key

WRWGAVHZMRVAHC-CTUQLNGPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Triterpenoid
Hopane-skeleton
Steroid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.1e-05 g/L	ALOGPS
logP	7.32	ALOGPS
logP	8.97	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.94 m³·mol⁻¹	ChemAxon
Polarizability	55.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58163549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121232687

PDB ID

Not Available

ChEBI ID

132460

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 2beta-Methyldiploptene (MMDBc0011714)

MOL for #<Metabolite:0x00007fdb0a889b30>

3D MOL for #<Metabolite:0x00007fdb0a889b30>

3D SDF for #<Metabolite:0x00007fdb0a889b30>

3D-SDF for #<Metabolite:0x00007fdb0a889b30>

PDB for #<Metabolite:0x00007fdb0a889b30>

3D PDB for #<Metabolite:0x00007fdb0a889b30>

SMILES for #<Metabolite:0x00007fdb0a889b30>

INCHI for #<Metabolite:0x00007fdb0a889b30>

Structure for #<Metabolite:0x00007fdb0a889b30>

3D Structure for #<Metabolite:0x00007fdb0a889b30>