MiMeDB: Showing metabocard for hopan-22-ol (MMDBc0054510)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:16:06 UTC

Update Date

2025-10-07 16:08:33 UTC

Metabolite ID

MMDBc0054510

Metabolite Identification

Common Name

hopan-22-ol

Description

hopan-22-ol is a cyclic triterpenoid, belonging to the chemical class of hopanoids, which are characterized by their unique pentacyclic structure. This compound has been identified in certain yeasts, notably in the species japonicus, where it was found alongside other hopanoids such as hop-22(29)-ene, hop-17(21)-ene, and hop-21(22)-ene (PMID:34353908 ). The chemical structure of hopan-22-ol features a complex arrangement of carbon atoms that contributes to its stability and potential biological activity. In terms of biochemical pathways, hopanoids like hopan-22-ol are thought to play roles in membrane stabilization and may influence cellular processes such as stress response and adaptation to environmental changes. Their presence in microbial systems indicates a possible function in maintaining cellular integrity and modulating membrane fluidity, although specific pathways involving hopan-22-ol remain to be fully elucidated. Overall, hopan-22-ol represents an intriguing area of study within the realm of microbial metabolites and their functional implications.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041518142D          
 
 36 40  0  0  1  0            999 V2000
   14.6660  -12.1456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3806  -12.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9520  -12.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6352  -11.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980  -12.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3806  -13.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659  -11.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9485  -13.3853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2268  -12.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450  -11.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3910  -10.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1015  -11.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8091  -12.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946  -12.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2268  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164  -12.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8231  -10.9229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5195  -12.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164  -13.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8462  -14.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6083  -14.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231  -11.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8301  -10.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7741  -11.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2334  -10.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1985  -10.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4471  -11.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259  -12.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0313  -12.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2428  -11.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450  -14.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980  -10.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5195  -10.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259  -10.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579  -12.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 26 27  1  0  0  0  0
  8 32  1  6  0  0  0
 12 33  1  1  0  0  0
 23 34  1  1  0  0  0
 26 35  1  1  0  0  0
  1 36  1  6  0  0  0
M  END

 
  Mrv1533006041518142D          
 
 36 40  0  0  1  0            999 V2000
   14.6660  -12.1456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3806  -12.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9520  -12.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6352  -11.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980  -12.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3806  -13.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659  -11.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9485  -13.3853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2268  -12.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450  -11.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3910  -10.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1015  -11.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8091  -12.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946  -12.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2268  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164  -12.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8231  -10.9229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5195  -12.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164  -13.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8462  -14.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6083  -14.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231  -11.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8301  -10.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7741  -11.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2334  -10.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1985  -10.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4471  -11.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259  -12.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0313  -12.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2428  -11.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450  -14.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980  -10.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5195  -10.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259  -10.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579  -12.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 26 27  1  0  0  0  0
  8 32  1  6  0  0  0
 12 33  1  1  0  0  0
 23 34  1  1  0  0  0
 26 35  1  1  0  0  0
  1 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054510

> <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)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
PNJBOAVCVAVRGR-UDCAXGDQSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.745

> <EXACT_MASS>
428.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
54.757945188547495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5S,6S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]propan-2-ol

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
7.633342403999999

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477491190507745

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8403453532719122

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.3744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diplopterol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      27.376 -22.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.710 -23.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.044 -23.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.319 -21.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.050 -22.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.710 -24.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.683 -22.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.037 -24.986   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.690 -22.658   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.031 -21.896   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.730 -20.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.056 -21.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.377 -23.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.043 -24.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.363 -25.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.690 -25.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.364 -23.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.403 -20.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.703 -22.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.364 -24.986   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.980 -27.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.402 -27.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.710 -21.165   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.416 -18.865   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.312 -21.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.036 -20.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.970 -18.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.435 -21.896   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.515 -22.983   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.658 -23.228   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.920 -21.491   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      26.031 -26.290   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      30.050 -19.600   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      32.703 -19.613   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      35.515 -20.005   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      27.361 -24.198   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   36                                             
CONECT    2    1    5    6    7                                             
CONECT    3    1    8    9   10                                             
CONECT    4    1   11                                                       
CONECT    5    2   12   13   14                                             
CONECT    6    2   15                                                       
CONECT    7    2                                                            
CONECT    8    3   16   15   32                                             
CONECT    9    3   17                                                       
CONECT   10    3                                                            
CONECT   11    4   12                                                       
CONECT   12    5   18   11   33                                             
CONECT   13    5   19                                                       
CONECT   14    5                                                            
CONECT   15    6    8                                                       
CONECT   16    8   20   21   22                                             
CONECT   17    9   20                                                       
CONECT   18   12   23   24   25                                             
CONECT   19   13   23                                                       
CONECT   20   16   17                                                       
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   18   26   19   34                                             
CONECT   24   18   27                                                       
CONECT   25   18                                                            
CONECT   26   23   28   27   35                                             
CONECT   27   24   26                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    8                                                            
CONECT   33   12                                                            
CONECT   34   23                                                            
CONECT   35   26                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

Synonyms

Value	Source
22-Hopanol	ChEBI
22-Hydroxyhopane	ChEBI
29,29-Dimethyl-21,30-dinorgammaceran-29-ol	ChEBI
A'-neogammaceran-22-ol	ChEBI
Diplopterol	ChEBI
Hopan-22-ol	MeSH, KEGG

Molecular Formula

C₃₀H₅₂O

Average Mass

428.745

Monoisotopic Mass

428.401816294

IUPAC Name

2-[(1R,2R,5S,6S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]propan-2-ol

Traditional Name

diplopterol

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)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)(C)O

InChI Identifier

InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

InChI Key

PNJBOAVCVAVRGR-UDCAXGDQSA-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
20-hydroxysteroid
Hydroxysteroid
Steroid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:36484 )
hopanoid (CHEBI:36484 )
pentacyclic triterpenoid (CHEBI:36484 )
Hopanoids (C06309 )
Hopanoids (LMPR04000002 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	6.47	ALOGPS
logP	7.63	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.37 m³·mol⁻¹	ChemAxon
Polarizability	54.76 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0002900000-2cb871d212cf8c206964	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-046r-2459700000-6299146febae0eab7909	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06u7-2569100000-ce10b278ef0d26ace1d9	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-73f236ada1e53c0a8ae2	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0003900000-7dacefd31b5e8a554296	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ika-0009300000-ddfc7f3319e7c918b134	2019-02-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	192.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	47.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	702.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1382.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1293.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	903.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3712.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	110.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	368.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1223.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	859.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	339.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	346.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	9.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	503.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	855.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	679.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2259.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2183.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	hopan-22-ol_TMS_1	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](C(C)(C)O[Si](C)(C)C)[C@@H]3CC[C@]21C	standard non polar	2025-10-24	2128.7
Gas Chromatography	hopan-22-ol_TMS_1	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](C(C)(C)O[Si](C)(C)C)[C@@H]3CC[C@]21C	standard polar	2025-10-24	2555.67

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Firmicutes	1
Bacteria/Eubacteria	Proteobacteria	3

Exposure Sources

Other Exposures

Source Type	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

Not Available

KEGG Compound ID

C06309

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164874

PDB ID

Not Available

ChEBI ID

36484

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for hopan-22-ol (MMDBc0054510)

MOL for #<Metabolite:0x00007f9aa353a788>

3D MOL for #<Metabolite:0x00007f9aa353a788>

3D SDF for #<Metabolite:0x00007f9aa353a788>

3D-SDF for #<Metabolite:0x00007f9aa353a788>

PDB for #<Metabolite:0x00007f9aa353a788>

3D PDB for #<Metabolite:0x00007f9aa353a788>

SMILES for #<Metabolite:0x00007f9aa353a788>

INCHI for #<Metabolite:0x00007f9aa353a788>

Structure for #<Metabolite:0x00007f9aa353a788>

3D Structure for #<Metabolite:0x00007f9aa353a788>