MiMeDB: Showing metabocard for Hop-21-ene (MMDBc0013680)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:56:58 UTC

Update Date

2022-08-31 06:36:36 UTC

Metabolite ID

MMDBc0013680

Metabolite Identification

Common Name

Hop-21-ene

Description

Hop-21(22)-ene solution 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 small amount of articles have been published on Hop-21(22)-ene solution.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106562D          

 34 38  0  0  1  0            999 V2000
    6.7542    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233    0.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2996    1.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6498    1.6751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4016    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8249    1.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8980    0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7229    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  6  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  1  0  0  0
 28 16  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 18  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  1  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  END


  Mrv1652305152106562D          

 34 38  0  0  1  0            999 V2000
    6.7542    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233    0.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2996    1.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6498    1.6751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4016    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8249    1.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8980    0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7229    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  6  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  1  0  0  0
 28 16  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 18  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  1  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013680

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCC2=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
CBZFLMNNXKRPHN-DRTOFSRZSA-N

> <FORMULA>
C30H50

> <MOLECULAR_WEIGHT>
410.73

> <EXACT_MASS>
410.39125161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.58148681868347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-ylidene)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.577266052999999

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
130.1987

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-ylidene)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      12.608   1.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.853  -0.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.189   1.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.459   0.222   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.051   4.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.289   4.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.660   0.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.732   0.271   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.790   4.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.369   4.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.829   4.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.128   3.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.740   0.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.580   0.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.540   3.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.750   4.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.712   4.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.200   0.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.120   0.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.151   1.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.991   2.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.489   1.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.790   1.758   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.159   3.174   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   3.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.750   1.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.699   3.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.540   3.103   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.410   1.828   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.870   1.805   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.949   1.852   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.041   0.413   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.619   3.150   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.330   1.782   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   15   16                                                       
CONECT   10   11   24                                                       
CONECT   11   10   25                                                       
CONECT   12   17   21                                                       
CONECT   13   18   22                                                       
CONECT   14   19   23                                                       
CONECT   15    9   26                                                       
CONECT   16    9   28                                                       
CONECT   17   12   27                                                       
CONECT   18   13   29                                                       
CONECT   19   14   30                                                       
CONECT   20    1    2   21                                                  
CONECT   21   12   20   22                                                  
CONECT   22   13   21   27   31                                             
CONECT   23   14   26   28   32                                             
CONECT   24   10   27   29   33                                             
CONECT   25   11   28   30   34                                             
CONECT   26    3    4   15   23                                             
CONECT   27    5   17   22   24                                             
CONECT   28    6   16   23   25                                             
CONECT   29    7   18   24   30                                             
CONECT   30    8   19   25   29                                             
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₅₀

Average Mass

410.73

Monoisotopic Mass

410.39125161

IUPAC Name

(1R,2R,5R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-ylidene)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

Traditional Name

(1R,2R,5R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-ylidene)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCC2=C(C)C

InChI Identifier

InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1

InChI Key

CBZFLMNNXKRPHN-DRTOFSRZSA-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	7.41	ALOGPS
logP	8.58	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	0	ChemAxon
Refractivity	130.2 m³·mol⁻¹	ChemAxon
Polarizability	53.58 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

Source Type	Source Sub-type	Species	Data Source	Reference

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

10197924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12310623

PDB ID

Not Available

ChEBI ID

132464

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 Hop-21-ene (MMDBc0013680)

MOL for #<Metabolite:0x00007f4688d73770>

3D MOL for #<Metabolite:0x00007f4688d73770>

3D SDF for #<Metabolite:0x00007f4688d73770>

3D-SDF for #<Metabolite:0x00007f4688d73770>

PDB for #<Metabolite:0x00007f4688d73770>

3D PDB for #<Metabolite:0x00007f4688d73770>

SMILES for #<Metabolite:0x00007f4688d73770>

INCHI for #<Metabolite:0x00007f4688d73770>

Structure for #<Metabolite:0x00007f4688d73770>

3D Structure for #<Metabolite:0x00007f4688d73770>