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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:26:28 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033686

Secondary Accession Numbers

HMDB33686

Metabolite Identification

Common Name

(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol

Description

(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 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. Based on a literature review a small amount of articles have been published on (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol.

Structure

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


  Mrv0541 05061307172D          

 32 35  0  0  0  0            999 V2000
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 32 28  1  0  0  0  0
M  END

HMDB0033686
     RDKit          3D
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307172D          

 32 35  0  0  0  0            999 V2000
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 22  5  1  0  0  0  0
 23  9  2  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  8  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033686

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,20-22,24-25,28,32H,10-19H2,1-8H3/b23-9-

> <INCHI_KEY>
WJNCLXFJDFOIKU-AQHIEDMUSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29655037950679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
8.060259432333332

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957246070234053

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005688796241

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
139.29619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033686
     RDKit          3D
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    8.1502   -1.1628   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -1.5527   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.7624    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.3428    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -0.5165    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -1.0692    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -2.4313   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.0429    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.3224   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    0.9736   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    1.1037   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.2775    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.1753    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.3887    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.2799    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -0.3370    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.2432    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -1.3077   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.0883    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    0.2667    2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -1.3502    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871   -1.7481    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922   -0.8485    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218   -1.6542   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    0.2908   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1833    1.3623   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    0.9330   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    1.4615   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.1464   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    0.5647    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489    0.7775    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.7454   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   -1.1800   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -1.9431   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -0.2449   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -2.5825   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -1.3098    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -2.3968    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.4054   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.4894    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.1454    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -3.0937    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -2.9180    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -2.5446   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    0.9046    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.5266   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    1.0817   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.3215   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.9579   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.1666    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6487   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    3.1256    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.3737    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -1.2591    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.3494    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    0.3735    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -1.6321   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -2.1615    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9309   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497    0.2963    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.5622    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.2671    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -1.3592   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -2.0402    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012   -1.6955    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -2.8161    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433   -0.4912    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564   -2.3751   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188   -0.0506   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8689    2.1795   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    0.9265   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    1.8287    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    1.8660    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.6115   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    2.1835   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.0404   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    2.5030   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.5836    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    1.0943   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -0.0598    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245    1.6664    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    2.5407   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.5197   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    2.2945    0.7113 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 17  8  1  0
 27 19  1  0
 17 11  1  0
 29 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.348  -1.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.123  -0.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.574  -4.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.402   0.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9    1   23                                                       
CONECT   10   11   21                                                       
CONECT   11   10   23                                                       
CONECT   12   13   25                                                       
CONECT   13   12   27                                                       
CONECT   14   18   24                                                       
CONECT   15   19   26                                                       
CONECT   16   17   28                                                       
CONECT   17   16   29                                                       
CONECT   18   14   31                                                       
CONECT   19   15   30                                                       
CONECT   20    2    3   23                                                  
CONECT   21    4   10   24                                                  
CONECT   22    5   25   28                                                  
CONECT   23    9   11   20                                                  
CONECT   24   14   21   30                                                  
CONECT   25   12   22   29                                                  
CONECT   26   15   27   29                                                  
CONECT   27   13   26   31                                                  
CONECT   28   16   22   32                                                  
CONECT   29    6   17   25   26                                             
CONECT   30    7   19   24   31                                             
CONECT   31    8   18   27   30                                             
CONECT   32   28                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0033686
HETATM    1  C1  UNL     1       8.150  -1.163  -1.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.870  -1.553  -0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.134  -0.762   0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.820  -1.343   0.618  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.702  -0.517   0.118  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.326  -1.069   0.547  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.192  -2.431  -0.005  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.358  -0.043   0.176  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.286   0.322  -1.291  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.096   0.974  -1.484  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.602   1.104  -0.066  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.120   2.277   0.551  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.045   1.175   0.098  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.669   0.389   0.954  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.931  -0.280   2.086  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.462  -0.337   1.894  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.086  -0.243   0.482  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.743  -1.308  -0.333  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.116   0.088   0.888  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.654   0.267   2.307  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.264  -1.350   0.435  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.687  -1.748   0.753  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.692  -0.849   0.088  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.422  -1.654  -0.809  1.00  0.00           O  
HETATM   25  C24 UNL     1      -6.086   0.291  -0.664  1.00  0.00           C  
HETATM   26  C25 UNL     1      -7.183   1.362  -0.782  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.906   0.933  -0.043  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.044   1.461  -1.204  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.822   2.146  -0.693  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.596   0.565   0.535  1.00  0.00           C  
HETATM   31  C30 UNL     1       8.049   0.778   0.757  1.00  0.00           C  
HETATM   32  C31 UNL     1       5.845   1.745  -0.014  1.00  0.00           C  
HETATM   33  H1  UNL     1       9.034  -1.180  -0.561  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.398  -1.943  -1.990  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.034  -0.245  -1.831  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.485  -2.583  -0.835  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.869  -1.310   1.756  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.786  -2.397   0.377  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.688  -0.405  -0.969  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.750   0.489   0.615  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.350  -1.145   1.653  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.920  -3.094   0.558  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.209  -2.918   0.232  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.472  -2.545  -1.070  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.668   0.905   0.694  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.384  -0.527  -1.962  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.050   1.082  -1.559  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.741   0.322  -2.105  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.012   1.958  -1.982  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.371   2.167   1.603  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.963   2.649  -0.058  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.630   3.126   0.517  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.156   0.374   2.977  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.363  -1.259   2.353  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.119  -1.349   2.269  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.051   0.373   2.574  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.142  -1.632  -1.219  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.067  -2.161   0.297  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.693  -0.931  -0.819  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.750   0.296   2.335  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.260  -0.562   2.906  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.295   1.267   2.645  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.065  -1.359  -0.658  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.602  -2.040   0.957  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.801  -1.695   1.858  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.801  -2.816   0.474  1.00  0.00           H  
HETATM   67  H35 UNL     1      -7.443  -0.491   0.824  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.856  -2.375  -1.183  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.919  -0.051  -1.717  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.869   2.179  -1.456  1.00  0.00           H  
HETATM   71  H39 UNL     1      -8.158   0.926  -1.011  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.218   1.829   0.246  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.189   1.866   0.523  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.723   0.612  -1.842  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.667   2.184  -1.770  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.121   3.040  -0.104  1.00  0.00           H  
HETATM   77  H45 UNL     1      -2.251   2.503  -1.575  1.00  0.00           H  
HETATM   78  H46 UNL     1       6.213   0.584   1.661  1.00  0.00           H  
HETATM   79  H47 UNL     1       8.664   1.094  -0.070  1.00  0.00           H  
HETATM   80  H48 UNL     1       8.430  -0.060   1.379  1.00  0.00           H  
HETATM   81  H49 UNL     1       8.124   1.666   1.489  1.00  0.00           H  
HETATM   82  H50 UNL     1       6.615   2.541  -0.310  1.00  0.00           H  
HETATM   83  H51 UNL     1       5.203   1.520  -0.887  1.00  0.00           H  
HETATM   84  H52 UNL     1       5.220   2.295   0.711  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   36
CONECT    3    4   30
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   17   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   17
CONECT   12   50   51   52
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   57   58   59
CONECT   19   20   21   27
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27   69
CONECT   26   70   71   72
CONECT   27   28   73
CONECT   28   29   74   75
CONECT   29   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0033686
     RDKit          3D
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    8.1502   -1.1628   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -1.5527   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.7624    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.3428    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -0.5165    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -1.0692    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -2.4313   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.0429    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.3224   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    0.9736   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    1.1037   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.2775    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.1753    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.3887    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.2799    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -0.3370    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.2432    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -1.3077   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.0883    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    0.2667    2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -1.3502    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871   -1.7481    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922   -0.8485    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218   -1.6542   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    0.2908   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1833    1.3623   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    0.9330   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    1.4615   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.1464   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    0.5647    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489    0.7775    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.7454   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   -1.1800   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -1.9431   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -0.2449   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -2.5825   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -1.3098    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -2.3968    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.4054   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.4894    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.1454    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -3.0937    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -2.9180    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -2.5446   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    0.9046    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.5266   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    1.0817   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.3215   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.9579   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.1666    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6487   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    3.1256    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.3737    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -1.2591    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.3494    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    0.3735    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -1.6321   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -2.1615    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9309   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497    0.2963    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.5622    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.2671    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -1.3592   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -2.0402    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012   -1.6955    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -2.8161    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433   -0.4912    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564   -2.3751   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188   -0.0506   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8689    2.1795   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    0.9265   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    1.8287    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    1.8660    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.6115   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    2.1835   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.0404   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    2.5030   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.5836    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    1.0943   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -0.0598    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245    1.6664    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    2.5407   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.5197   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    2.2945    0.7113 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 17  8  1  0
 27 19  1  0
 17 11  1  0
 29 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,4a,5a,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol	Generator
(3Β,4α,5α,24(28)Z)-4,14-dimethylstigmasta-8,24(28)-dien-3-ol	Generator

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

Traditional Name

14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

CAS Registry Number

73148-03-5

SMILES

C\C=C(\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C

InChI Identifier

InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,20-22,24-25,28,32H,10-19H2,1-8H3/b23-9-

InChI Key

WJNCLXFJDFOIKU-AQHIEDMUSA-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

Triterpenoid
Stigmastane-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0033686)

Exogenous

Exogenous (HMDB: HMDB0033686)

Food

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	42.35 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-1.436	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	7.95	ALOGPS
logP	8.06	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	139.3 m³·mol⁻¹	ChemAxon
Polarizability	57.3 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]+	205.595	31661259
DarkChem	[M-H]-	202.506	31661259
DeepCCS	[M-2H]-	247.23	30932474
DeepCCS	[M+Na]+	222.458	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	218.3	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	214.8	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.56 minutes	32390414
Predicted by Siyang on May 30, 2022	28.9215 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3704.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	892.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	343.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	342.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1257.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1247.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2261.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	778.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2130.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	875.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	323.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	851.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol	C\C=C(\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C	3044.5	Standard polar	33892256
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol	C\C=C(\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C	3448.2	Standard non polar	33892256
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol	C\C=C(\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C	3435.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol,1TMS,isomer #1	C/C=C(/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)C1CC3)C(C)C	3484.3	Semi standard non polar	33892256
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol,1TBDMS,isomer #1	C/C=C(/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C1CC3)C(C)C	3714.9	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 - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0imi-1005900000-5dad0418f8c4569fab30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000t-2002900000-e6997957a10ba4fbaa40	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 10V, Positive-QTOF	splash10-00dl-0002900000-b21e05b126cfdd8c3b12	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 20V, Positive-QTOF	splash10-0095-5219400000-52dc967899aa43fd2910	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 40V, Positive-QTOF	splash10-0frt-9257300000-e1b08018ab4163d342e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-5c1026a388dce4952bd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-16ce7a50e905be085d69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 40V, Negative-QTOF	splash10-00di-3003900000-262e4d571710aac7bd78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 10V, Positive-QTOF	splash10-03di-2918600000-f4ed00ec378de4bfce03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 20V, Positive-QTOF	splash10-001j-9211100000-e00ad2a04cfcadd32838	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 40V, Positive-QTOF	splash10-01pp-9522000000-514c53b9fe076617b8d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-a5a94faf463880fe9cdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol 40V, Negative-QTOF	splash10-0079-0001900000-1b3c293c3dd6a8bef838	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011793

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

131751478

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol (HMDB0033686)

MOL for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

3D MOL for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

3D SDF for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

3D-SDF for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

PDB for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

3D PDB for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

SMILES for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

INCHI for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

Structure for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

3D Structure for HMDB0033686 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra