MiMeDB: Showing metabocard for Neoergosterol (MMDBc0012722)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:11:14 UTC

Update Date

2022-08-31 06:34:54 UTC

Metabolite ID

MMDBc0012722

Metabolite Identification

Common Name

Neoergosterol

Description

(5S,11R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8-trien-5-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core (5S,11R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8-trien-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106112D          

 35 38  0  0  1  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  6  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  1  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 21 28  1  6  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 18 31  1  1  0  0  0
 19 32  1  6  0  0  0
 21 33  1  1  0  0  0
 34 25  1  0  0  0  0
 26 35  1  1  0  0  0
M  END


  Mrv1652305152106112D          

 35 38  0  0  1  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  6  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  1  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 21 28  1  6  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 18 31  1  1  0  0  0
 19 32  1  6  0  0  0
 21 33  1  1  0  0  0
 34 25  1  0  0  0  0
 26 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012722

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)C1([H])CC[C@@]2([H])C3=C(CC[C@]12C)C1=C(C[C@@]([H])(O)CC1)C=C3)[C@]([H])(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25?,26-,27+/m0/s1

> <INCHI_KEY>
MNMJPUHGVUDRCV-PBUYBTHQSA-N

> <FORMULA>
C27H40O

> <MOLECULAR_WEIGHT>
380.616

> <EXACT_MASS>
380.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85644822524196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,11R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-ol

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.3549618296666655

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.157366961415207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.729967691076988

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.37899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,11R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-ol

> <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      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.963   5.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.088   5.452   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.128   1.383   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.073   2.599   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.033   4.236   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      12.565  -0.949   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.355  -1.089   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   27                                                            
CONECT    6    7   18   29                                                  
CONECT    7    6   19   30                                                  
CONECT    8   10   20                                                       
CONECT    9   11   21                                                       
CONECT   10    8   24                                                       
CONECT   11    9   22                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   15   23                                                       
CONECT   15   14   27                                                       
CONECT   16   20   21                                                       
CONECT   17    1    2   18                                                  
CONECT   18    3    6   17   31                                             
CONECT   19    4    7   25   32                                             
CONECT   20    8   16   22                                                  
CONECT   21    9   16   28   33                                             
CONECT   22   11   20   23                                                  
CONECT   23   14   22   24                                                  
CONECT   24   10   23   26                                                  
CONECT   25   12   19   27   34                                             
CONECT   26   13   24   27   35                                             
CONECT   27    5   15   25   26                                             
CONECT   28   21                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₀O

Average Mass

380.616

Monoisotopic Mass

380.307915908

IUPAC Name

(5S,11R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-ol

Traditional Name

(5S,11R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-ol

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@@]([H])(C)C1([H])CC[C@@]2([H])C3=C(CC[C@]12C)C1=C(C[C@@]([H])(O)CC1)C=C3)[C@]([H])(C)C(C)C

InChI Identifier

InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25?,26-,27+/m0/s1

InChI Key

MNMJPUHGVUDRCV-PBUYBTHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Delta-5-steroid
Phenanthrol
Phenanthrene
Tetralin
Benzenoid
Secondary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.6e-06 g/L	ALOGPS
logP	6.69	ALOGPS
logP	7.35	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	-2.7	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	4	ChemAxon
Refractivity	121.38 m³·mol⁻¹	ChemAxon
Polarizability	47.86 Å³	ChemAxon
Number of Rings	4	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	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

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
Eukaryota/Fungi	Mucoromycota	1	Human feces	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

78436179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586536

PDB ID

Not Available

ChEBI ID

Not Available

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 Neoergosterol (MMDBc0012722)

MOL for #<Metabolite:0x00007f46e2809690>

3D MOL for #<Metabolite:0x00007f46e2809690>

3D SDF for #<Metabolite:0x00007f46e2809690>

3D-SDF for #<Metabolite:0x00007f46e2809690>

PDB for #<Metabolite:0x00007f46e2809690>

3D PDB for #<Metabolite:0x00007f46e2809690>

SMILES for #<Metabolite:0x00007f46e2809690>

INCHI for #<Metabolite:0x00007f46e2809690>

Structure for #<Metabolite:0x00007f46e2809690>

3D Structure for #<Metabolite:0x00007f46e2809690>