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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:50 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002374

Secondary Accession Numbers

HMDB02374

Metabolite Identification

Common Name

Isofucosterol

Description

Isofucosterol, also known as delta5-avenasterol, is a phytosterol. Phytosterols, or plant sterols, are compounds that occur naturally and bear a close structural resemblance to cholesterol but have different side-chain configurations. Phytosterols are relevant in pharmaceuticals (production of therapeutic steroids), nutrition (anti-cholesterol additives in functional foods, anti-cancer properties), and cosmetics (creams, lipstick). Phytosterols can be obtained from vegetable oils or from industrial wastes, which gives an added value to the latter. Considerable efforts have been recently dedicated to the development of efficient processes for phytosterol isolation from natural sources. The present work aims to summarize information on the applications of phytosterols and to review recent approaches, mainly from the industry, for the large-scale recovery of phytosterols (PMID: 17123816 , 16481154 ). Isofucosterol is found to be associated with phytosterolemia, which is an inborn error of metabolism.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306262019462D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.263810000.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.5516 9997.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978410000.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.2478 9999.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 18  1  0  0  0  0
 34 33  1  1  0  0  0
M  END

HMDB0002374
     RDKit          3D
Isofucosterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.6610    2.9004    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.1091    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306262019462D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 18  5  1  6  0  0  0
 10 17  1  0  0  0  0
 17  1  1  1  0  0  0
 12 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 18  1  0  0  0  0
 34 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0002374

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
OSELKOCHBMDKEJ-WGMIZEQOSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.631688124106894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0002374
     RDKit          3D
Isofucosterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.6610    2.9004    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.1091    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.8089    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.2469    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.6297   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -1.2523    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2271   -2.0681    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.2026   -0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2953    0.3730   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    0.3376   -2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.4232   -0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3700    0.2240   -0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9502    1.4571   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    1.1876   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.4701   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023    0.2451   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1861    0.8713    0.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5573    0.6873    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.2150    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    0.4154    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.1371    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5706   -1.6408    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.2500    0.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2411   -0.5864    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.2842    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.5976    0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5554   -2.0002   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.1460    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -1.1867    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272    0.3199    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654    2.7057    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242    3.0438   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    3.9716    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.6598    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.0256    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -0.2936    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.0184   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.4884   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.9607   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.0348    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -2.4427    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.5276    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.6718    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2535   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.4241   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.1848   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.6400   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.4113   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -0.6274   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    1.4998   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    2.3566   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    1.5934   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    0.7980   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709   -0.8040   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    1.9464    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8956    0.8038   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9387   -0.8430    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1094    0.7118    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.1353    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.5118    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -2.0995   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -1.9250    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.9859    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.3177    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.3224    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -1.6602    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.8097    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.8695    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.1148   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.5784    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -2.4917   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.7920   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -0.7020    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -1.7629    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3130   -1.9117    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354   -0.5867   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460    0.6230    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.9912   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 26-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JUN-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338665.893   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368662.029   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9638663.589   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8666.6228663.589   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8661.3028665.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.9688664.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688662.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3028662.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.2928667.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.9598666.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9638665.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6298664.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6298662.808   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9638662.038   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.2978662.808   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.6268666.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.6268665.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.0918664.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.9968665.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0918667.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0918668.690   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8669.4278669.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.7598669.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.7598668.690   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.0958669.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0958671.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.4318668.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4318671.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8670.7598671.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.7638669.460   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0    8669.4278667.920   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0    8665.2938665.892   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0    8665.2978664.348   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   13                                                            
CONECT    3    8                                                            
CONECT    4   12                                                            
CONECT    5   18                                                            
CONECT    6    7   13                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8   14                                                       
CONECT   10   11   17                                                       
CONECT   11   10   12                                                       
CONECT   12   13   11    4   34                                             
CONECT   13   12   14    6    2                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   16                                                       
CONECT   16   15   34                                                       
CONECT   17   18   21   10    1                                             
CONECT   18   17   19    5   34                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   22   32   17   20                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26   31                                                       
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   28                                                            
CONECT   32   21                                                            
CONECT   33   34                                                            
CONECT   34   12   16   18   33                                             
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0002374
HETATM    1  C1  UNL     1       6.661   2.900   0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.470   2.109   0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.391   0.809   0.563  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.013   0.247   0.914  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.604  -0.630  -0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.220  -1.252   0.017  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.227  -2.068   1.246  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.205  -0.203  -0.123  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.295   0.373  -1.527  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.115   0.338  -2.085  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.920   0.423  -0.850  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.370   0.224  -0.970  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.950   1.457  -1.682  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.407   1.188  -1.791  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.041   0.470  -0.882  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.502   0.245  -1.063  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.186   0.871   0.146  1.00  0.00           C  
HETATM   18  O1  UNL     1      -8.557   0.687   0.122  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.641   0.215   1.378  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.149   0.415   1.524  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.410  -0.137   0.319  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.571  -1.641   0.337  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.983   0.250   0.410  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.241  -0.586   1.403  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.763  -0.284   1.436  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.221  -0.598   0.057  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.555  -2.000  -0.289  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.458  -0.146   0.368  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.517  -1.187   1.498  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.827   0.320   0.012  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.565   2.706   0.713  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.824   3.044  -0.947  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.392   3.972   0.474  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.511   2.660   0.658  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.298   1.026   1.119  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.192  -0.294   1.866  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.625  -0.018  -1.141  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.260  -1.488  -0.394  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.105  -1.961  -0.857  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.646  -3.035   1.161  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.284  -2.443   1.401  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.987  -1.528   2.183  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.377   0.672   0.567  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.909  -0.254  -2.204  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.617   1.424  -1.542  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.276   1.185  -2.791  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.277  -0.640  -2.558  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.730   1.411  -0.370  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.694  -0.627  -1.581  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.456   1.500  -2.674  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.756   2.357  -1.097  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.943   1.593  -2.636  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.897   0.798  -1.955  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.771  -0.804  -1.200  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.942   1.946   0.122  1.00  0.00           H  
HETATM   56  H26 UNL     1      -8.896   0.804  -0.800  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.939  -0.843   1.404  1.00  0.00           H  
HETATM   58  H28 UNL     1      -7.109   0.712   2.262  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.820  -0.135   2.415  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.980   1.512   1.626  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.945  -2.099  -0.429  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.625  -1.925   0.104  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.384  -1.986   1.367  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.911   1.318   0.761  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.637  -0.322   2.416  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.373  -1.660   1.285  1.00  0.00           H  
HETATM   67  H37 UNL     1      -0.570   0.810   1.598  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.319  -0.870   2.235  1.00  0.00           H  
HETATM   69  H39 UNL     1      -1.569  -2.115  -0.763  1.00  0.00           H  
HETATM   70  H40 UNL     1      -0.657  -2.578   0.677  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.144  -2.492  -0.982  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.141  -0.792  -0.525  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.677  -0.702   2.480  1.00  0.00           H  
HETATM   74  H44 UNL     1       5.575  -1.763   1.581  1.00  0.00           H  
HETATM   75  H45 UNL     1       7.313  -1.912   1.230  1.00  0.00           H  
HETATM   76  H46 UNL     1       8.435  -0.587  -0.390  1.00  0.00           H  
HETATM   77  H47 UNL     1       8.446   0.623   0.881  1.00  0.00           H  
HETATM   78  H48 UNL     1       7.847   0.991  -0.854  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   34
CONECT    3    4   28
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   23   49
CONECT   13   14   50   51
CONECT   14   15   15   52
CONECT   15   16   21
CONECT   16   17   53   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0002374
     RDKit          3D
Isofucosterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.6610    2.9004    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.1091    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.8089    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.2469    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.6297   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -1.2523    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2271   -2.0681    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.2026   -0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2953    0.3730   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    0.3376   -2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.4232   -0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3700    0.2240   -0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9502    1.4571   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    1.1876   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.4701   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023    0.2451   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1861    0.8713    0.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5573    0.6873    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.2150    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    0.4154    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.1371    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5706   -1.6408    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.2500    0.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2411   -0.5864    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.2842    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.5976    0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5554   -2.0002   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.1460    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -1.1867    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272    0.3199    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654    2.7057    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242    3.0438   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    3.9716    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.6598    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.0256    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -0.2936    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.0184   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.4884   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.9607   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.0348    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -2.4427    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.5276    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.6718    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2535   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.4241   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.1848   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.6400   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.4113   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -0.6274   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    1.4998   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    2.3566   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    1.5934   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    0.7980   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709   -0.8040   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    1.9464    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8956    0.8038   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9387   -0.8430    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1094    0.7118    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.1353    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.5118    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -2.0995   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -1.9250    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.9859    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.3177    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.3224    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -1.6602    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.8097    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.8695    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.1148   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.5784    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -2.4917   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.7920   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -0.7020    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -1.7629    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3130   -1.9117    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354   -0.5867   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460    0.6230    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.9912   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24Z)-24-Ethylcholesta-5,24(28)-dien-3beta-ol	ChEBI
(24Z)-Ethylidenecholesterol	ChEBI
(3beta)-Stigmasta-5,24(28)-dien-3-ol	ChEBI
(3beta,24Z)-Stigmasta-5,24(28)-dien-3-ol	ChEBI
(Z)-24-Ethylcholesta-5,24(28)-dien-3beta-ol	ChEBI
(Z)-24-Ethylidenecholesterol	ChEBI
(Z)-Stigmasta-5,24(28)-dien-3beta-ol	ChEBI
24Z-Ethylidene-cholest-5-en-3beta-ol	ChEBI
28-Isofucosterol	ChEBI
Delta(5)-Avenasterol	ChEBI
delta5-Avenasterol	ChEBI
(24Z)-24-Ethylcholesta-5,24(28)-dien-3b-ol	Generator
(24Z)-24-Ethylcholesta-5,24(28)-dien-3β-ol	Generator
(3b)-Stigmasta-5,24(28)-dien-3-ol	Generator
(3Β)-stigmasta-5,24(28)-dien-3-ol	Generator
(3b,24Z)-Stigmasta-5,24(28)-dien-3-ol	Generator
(3Β,24Z)-stigmasta-5,24(28)-dien-3-ol	Generator
(Z)-24-Ethylcholesta-5,24(28)-dien-3b-ol	Generator
(Z)-24-Ethylcholesta-5,24(28)-dien-3β-ol	Generator
(Z)-Stigmasta-5,24(28)-dien-3b-ol	Generator
(Z)-Stigmasta-5,24(28)-dien-3β-ol	Generator
24Z-Ethylidene-cholest-5-en-3b-ol	Generator
24Z-Ethylidene-cholest-5-en-3β-ol	Generator
Δ(5)-avenasterol	Generator
Δ5-avenasterol	Generator
(24Z)-Stigmasta-5,24(28)-dien-3-ol	HMDB
(3.beta.,24Z)-stigmasta-5,24(28)-dien-3-ol	HMDB
29-Isofucosterol	HMDB
Fucosterol	HMDB, MeSH
Isofucosterol	HMDB
24Z-Ethylidenecholest-5-en-3b-ol	MeSH, HMDB
Fucosterol, 28-(14)C-labeled CPD, (e)-isomer	MeSH, HMDB
Stigmasta-5,24-dien-3 beta-ol	MeSH, HMDB
24-Isoethylidenecholest-5-en-3 beta-ol,delta(5)-avenasterol	MeSH, HMDB
Fucosterol, (3beta)-isomer	MeSH, HMDB
(24E)-24-N-Propylidenecholesterol	MeSH, HMDB
24(Z)-Ethylidenecholest-5-en-3beta-ol	HMDB
24(Z)-Ethylidenecholest-5-en-3β-ol	HMDB
24-Ethylcholesta-5,24(28)Z-dien-3beta-ol	HMDB
24-Ethylcholesta-5,24(28)Z-dien-3β-ol	HMDB
Stigmasta-5-cis,24(28)-dien-3beta-ol	HMDB
Stigmasta-5-cis,24(28)-dien-3β-ol	HMDB

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.702

Monoisotopic Molecular Weight

412.370516166

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

481-14-1

SMILES

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

InChI Identifier

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

OSELKOCHBMDKEJ-WGMIZEQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:28604 )
phytosterols (CHEBI:28604 )
stigmastane (C08821 )
Stigmasterols and C24-ethyl derivatives (C08821 )
Stigmasterols and C24-ethyl derivatives (LMST01040145 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.5e-05 g/L	ALOGPS
logP	7.6	ALOGPS
logP	7.44	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	18.2	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	5	ChemAxon
Refractivity	130.62 m³·mol⁻¹	ChemAxon
Polarizability	53.63 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.223	31661259
DarkChem	[M-H]-	198.195	31661259
DeepCCS	[M-2H]-	241.757	30932474
DeepCCS	[M+Na]+	216.102	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	211.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isofucosterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	2537.1	Standard polar	33892256
Isofucosterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3339.9	Standard non polar	33892256
Isofucosterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3357.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isofucosterol,1TMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3365.4	Semi standard non polar	33892256
Isofucosterol,1TBDMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3591.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isofucosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-1109000000-109d24725226b225bf0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofucosterol GC-MS (1 TMS) - 70eV, Positive	splash10-06di-2104900000-fd4678ce9164cc207101	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofucosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-090r-6973000000-3f7408d99c0efb91ca34	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 10V, Positive-QTOF	splash10-01ot-1019500000-bcaac8318b52fbef2725	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 20V, Positive-QTOF	splash10-0002-6259100000-c5a8fd880d63c55bcacf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 40V, Positive-QTOF	splash10-0002-7094000000-d9a6cedb0a89fad97057	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 10V, Negative-QTOF	splash10-03di-0002900000-82a40a2a370fc124e6ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 20V, Negative-QTOF	splash10-03di-0005900000-96d823e5c0a704f96e3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 40V, Negative-QTOF	splash10-0002-2009000000-6ab638e744dcb194bcf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 20V, Negative-QTOF	splash10-03di-0000900000-7b289abe7c3abd46f650	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 40V, Negative-QTOF	splash10-0a4i-1002900000-e69a5278bd381695c11f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 10V, Positive-QTOF	splash10-000i-0009000000-9e612794ea2c28ad6a2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 20V, Positive-QTOF	splash10-0i0c-5169000000-9c2cec3fb85ecb36abaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofucosterol 40V, Positive-QTOF	splash10-0a5d-9320000000-9cc3e8c4c8ef033f50cb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	1.45 +/- 0.48 uM	Adult (>18 years old)	Both	Normal	7595097	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	106.4 +/- 1.94 uM	Adult (>18 years old)	Both	Phytosterolemia	7595097	details

Associated Disorders and Diseases

Disease References

Sitosterolemia
Lutjohann D, Bjorkhem I, Beil UF, von Bergmann K: Sterol absorption and sterol balance in phytosterolemia evaluated by deuterium-labeled sterols: effect of sitostanol treatment. J Lipid Res. 1995 Aug;36(8):1763-73. [PubMed:7595097 ]

Associated OMIM IDs

210250 (Sitosterolemia)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Isofucosterol

METLIN ID

Not Available

PubChem Compound

5281326

PDB ID

Not Available

ChEBI ID

28604

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Fernandes P, Cabral JM: Phytosterols: applications and recovery methods. Bioresour Technol. 2007 Sep;98(12):2335-50. Epub 2006 Nov 22. [PubMed:17123816 ]
Perona JS, Cabello-Moruno R, Ruiz-Gutierrez V: The role of virgin olive oil components in the modulation of endothelial function. J Nutr Biochem. 2006 Jul;17(7):429-45. Epub 2005 Dec 12. [PubMed:16481154 ]

Enzymes

Enzyme Details

1. 7-dehydrocholesterol reductase

General function:: Involved in 7-dehydrocholesterol reductase activity
Specific function:: Production of cholesterol by reduction of C7-C8 double bond of 7-dehydrocholesterol (7-DHC).
Gene Name:: DHCR7
Uniprot ID:: Q9UBM7
Molecular weight:: 54488.98

Reactions

5-Dehydroavenasterol → Isofucosterol	details

Enzyme Details

2. Delta(24)-sterol reductase

General function:: Energy production and conversion
Specific function:: Catalyzes the reduction of the delta-24 double bond of sterol intermediates. Protects cells from oxidative stress by reducing caspase 3 activity during apoptosis induced by oxidative stress. Also protects against amyloid-beta peptide-induced apoptosis.
Gene Name:: DHCR24
Uniprot ID:: Q15392
Molecular weight:: 60100.805

Reactions

Isofucosterol + NADPH + Hydrogen Ion → beta-Sitosterol + NADP	details

Showing metabocard for Isofucosterol (HMDB0002374)

MOL for HMDB0002374 (Isofucosterol)

3D MOL for HMDB0002374 (Isofucosterol)

3D SDF for HMDB0002374 (Isofucosterol)

3D-SDF for HMDB0002374 (Isofucosterol)

PDB for HMDB0002374 (Isofucosterol)

3D PDB for HMDB0002374 (Isofucosterol)

SMILES for HMDB0002374 (Isofucosterol)

INCHI for HMDB0002374 (Isofucosterol)

Structure for HMDB0002374 (Isofucosterol)

3D Structure for HMDB0002374 (Isofucosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions