MiMeDB: Showing metabocard for ergosta-5,7,22,24(28)-tetraen-3beta-ol (MMDBc0033049)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:31 UTC

Update Date

2022-08-31 22:21:12 UTC

Metabolite ID

MMDBc0033049

Metabolite Identification

Common Name

ergosta-5,7,22,24(28)-tetraen-3beta-ol

Description

ergosta-5,7,22,24(28)-tetraen-3-β-ol, also known as 5,7,22,24(28)-ergostatetraenol, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, ergosta-5,7,22,24(28)-tetraen-3-β-ol is considered to be a sterol lipid molecule. ergosta-5,7,22,24(28)-tetraen-3-β-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

ChEBI
  Mrv0541 02241222272D          

 32 35  0  0  1  0            999 V2000
    6.9783   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -9.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9783   -9.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -9.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -9.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -9.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -8.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6837   -8.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3983   -7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -7.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8275   -8.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6155   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828   -7.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -7.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8275   -6.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -6.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8551   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392   -5.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -6.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -7.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -5.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -9.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -9.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -9.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 28 24  2  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
M  END

ChEBI
  Mrv0541 02241222272D          

 32 35  0  0  1  0            999 V2000
    6.9783   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -9.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9783   -9.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -9.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -9.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -9.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -8.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6837   -8.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3983   -7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -7.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8275   -8.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6155   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828   -7.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -7.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8275   -6.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -6.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8551   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392   -5.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -6.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -7.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -5.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -9.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -9.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -9.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 28 24  2  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033049

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(=C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
SQFQJKZSFOZDJY-CVGLIYDESA-N

> <FORMULA>
C28H42O

> <MOLECULAR_WEIGHT>
394.6325

> <EXACT_MASS>
394.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40834530020503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.284761178000001

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.90919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,22,24(28)-ergostatetraenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.026 -15.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.675 -16.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.675 -17.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.026 -18.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.343 -17.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.677 -18.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.028 -17.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.028 -16.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.677 -15.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.343 -16.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.677 -13.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.028 -13.045   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.345 -13.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.345 -15.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.816 -15.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.688 -14.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.816 -13.369   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.345 -12.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.343 -14.584   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.816 -11.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.396 -10.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.167 -10.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.483 -11.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.817 -10.924   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.151 -11.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.151 -13.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.468 -10.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.783  -9.385   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      18.345 -16.892   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      15.677 -16.892   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      21.149 -12.600   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      10.432 -18.278   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    2   32                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6                                                  
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8   14    9    7                                                  
CONECT    9   11   10    8   30                                             
CONECT   10    9    5   19    1                                             
CONECT   11    9   12                                                       
CONECT   12   13   11                                                       
CONECT   13   14   17   12   18                                             
CONECT   14   13    8   15   29                                             
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   13   16   20   31                                             
CONECT   18   13                                                            
CONECT   19   10                                                            
CONECT   20   17   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   14                                                            
CONECT   30    9                                                            
CONECT   31   17                                                            
CONECT   32    3                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Synonyms

Value	Source
(22E)-24-Methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol	ChEBI
5,7,22,24(28)-Ergostatetraenol	ChEBI
Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol	ChEBI
Ergosta-5,7,22,24(241)-tetraen-3beta-ol	ChEBI
(22E)-24-Methylcholesta-5,7,22,24(24(1))-tetraen-3b-ol	Generator
(22E)-24-Methylcholesta-5,7,22,24(24(1))-tetraen-3β-ol	Generator
Ergosta-5,7,22,24(24(1))-tetraen-3b-ol	Generator
Ergosta-5,7,22,24(24(1))-tetraen-3β-ol	Generator
Ergosta-5,7,22,24(241)-tetraen-3b-ol	Generator
Ergosta-5,7,22,24(241)-tetraen-3β-ol	Generator
Ergosta-5,7,22,24(28)-tetraen-3b-ol	Generator
Ergosta-5,7,22,24(28)-tetraen-3β-ol	Generator

Molecular Formula

C₂₈H₄₂O

Average Mass

394.6325

Monoisotopic Mass

394.323565966

IUPAC Name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

Traditional Name

5,7,22,24(28)-ergostatetraenol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1

InChI Key

SQFQJKZSFOZDJY-CVGLIYDESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-7-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:18249 )
Ergosterols and C24-methyl derivatives (LMST01031015 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	7.48	ALOGPS
logP	6.28	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-1.4	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	126.91 m³·mol⁻¹	ChemAxon
Polarizability	50.41 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	splash10-004j-0019000000-5dfae7f781d036269e82	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r6-3179000000-018cfcadc12d346b23e6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fts-3292000000-0db2c08a85b294aa65b5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-7ff5ab6f1dacb99f5bd3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-4a2a9241374762d2965f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2019000000-3eac3bba4bb15c2400df	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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

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
Eukaryota/Fungi	Ascomycota	6	Human feces; Human saliva	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11090531

PDB ID

Not Available

ChEBI ID

18249

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 ergosta-5,7,22,24(28)-tetraen-3beta-ol (MMDBc0033049)

MOL for #<Metabolite:0x0000556b6af133a0>

3D MOL for #<Metabolite:0x0000556b6af133a0>

3D SDF for #<Metabolite:0x0000556b6af133a0>

3D-SDF for #<Metabolite:0x0000556b6af133a0>

PDB for #<Metabolite:0x0000556b6af133a0>

3D PDB for #<Metabolite:0x0000556b6af133a0>

SMILES for #<Metabolite:0x0000556b6af133a0>

INCHI for #<Metabolite:0x0000556b6af133a0>

Structure for #<Metabolite:0x0000556b6af133a0>

3D Structure for #<Metabolite:0x0000556b6af133a0>