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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:29:16 UTC

Update Date

2021-09-23 19:29:16 UTC

HMDB ID

HMDB0302659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Stigmasta-4-22-dien-3-one

Description

Stigmasta-4-22-dien-3-one belongs to stigmastanes and derivatives class of compounds. Those 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. Stigmasta-4-22-dien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Stigmasta-4-22-dien-3-one can be found in soy bean, which makes stigmasta-4-22-dien-3-one a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221392D          

 30 33  0  0  1  0            999 V2000
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

HMDB0302659
     RDKit          3D
Stigmasta-4-22-dien-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241221392D          

 30 33  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0302659

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
MKGZDUKUQPPHFM-LPJPOILFSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41760295108885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
8.049801083333335

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087824195598667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8174402351669805

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
129.83129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302659
     RDKit          3D
Stigmasta-4-22-dien-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.3056   -2.1007    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -1.3501    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -0.0220    0.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9122    0.5752   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.8153   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.3993   -1.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3346    1.7637   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.6106   -1.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7175   -0.7268   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -1.5241   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -0.4817   -1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6734   -0.9336   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6334   -1.6753   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -2.2334   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -1.0677    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -1.1254    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220   -0.0032    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -0.2110    1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531    1.3459    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421    1.3313    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    0.1302    0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6640    0.1481    2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.3243    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3269    0.7919    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.3353    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.2078   -0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1339   -0.8128    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    0.9779    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    1.2920   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    0.6895    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.0392    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -3.2104    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.8054    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.3091   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.9804   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.1869    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.8155   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.5668    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    2.4205   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.7968   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    2.2549   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    2.3966   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.1648   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.2525   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -0.5871   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.8793   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -2.3852   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.2351   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.6183    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -0.9673   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   -2.4686   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -2.8334    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -2.8811   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930   -1.9682    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799    1.7711    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5052    2.0848    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    2.2350    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975    1.3191   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.4480    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.2038    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -0.3252    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    1.1041   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.0640    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.5425    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    1.6983    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.1154   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -0.3645    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.6743    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.2480    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    1.9451    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    0.4013   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    1.7943   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    2.0398   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057    1.6730    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059    0.0091    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    0.4383    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  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
  2 35  1  0
  3 36  1  1
  4 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.811  -5.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.397  -2.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.878  -0.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.823   0.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.349   0.200   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.458  -2.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.984  -2.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.513  -3.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13   27                                             
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4                                                       
CONECT   17   10   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17                                                            
CONECT   27    9                                                            
CONECT   28    5                                                            
CONECT   29    5   30                                                       
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0302659
HETATM    1  C1  UNL     1       6.306  -2.101   0.834  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.312  -1.350   0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.903  -0.022   0.545  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.912   0.575  -0.410  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.644   0.815  -0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.660   1.399  -1.011  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.335   1.764  -2.352  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.474   0.611  -1.350  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.717  -0.727  -2.020  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.579  -1.524  -1.790  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.487  -0.482  -1.217  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.673  -0.934  -0.481  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.633  -1.675  -1.391  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.720  -2.233  -0.461  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.380  -1.068   0.178  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.691  -1.125   0.337  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.422  -0.003   0.965  1.00  0.00           C  
HETATM   18  O1  UNL     1      -8.534  -0.211   1.490  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.853   1.346   0.974  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.542   1.331   0.223  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.680   0.130   0.637  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.664   0.148   2.170  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.317   0.324   0.117  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.327   0.792   1.194  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.122   1.335   0.450  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.473   0.208  -0.272  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.134  -0.813   0.635  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.001   0.978   0.695  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.681   1.292  -0.616  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.997   0.689   1.765  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.315  -2.039   0.361  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.086  -3.210   0.845  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.289  -1.805   1.892  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.662  -1.309  -1.048  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.380  -1.980  -0.029  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.443  -0.187   1.540  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.249   0.816  -1.389  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.365   0.567   0.921  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.327   2.420  -0.635  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.664   0.797  -2.786  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.589   2.255  -3.003  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.226   2.397  -2.177  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.183   1.165  -2.115  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.608  -1.253  -1.688  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.786  -0.587  -3.135  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.014  -1.879  -2.746  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.406  -2.385  -1.146  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.768   0.235  -1.985  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.498  -1.618   0.369  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.112  -0.967  -2.073  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.064  -2.469  -1.880  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.224  -2.833   0.330  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.413  -2.881  -0.996  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.293  -1.968   0.029  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.680   1.771   1.971  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.505   2.085   0.430  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.984   2.235   0.473  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.698   1.319  -0.881  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.825  -0.448   2.534  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.662   1.204   2.467  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.586  -0.325   2.573  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.265   1.104  -0.677  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.964  -0.064   1.805  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.750   1.542   1.859  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.416   1.698   1.223  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.447   2.115  -0.242  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.318  -0.365   1.620  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.547  -1.674   0.838  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.051  -1.248   0.249  1.00  0.00           H  
HETATM   70  H40 UNL     1       5.492   1.945   0.992  1.00  0.00           H  
HETATM   71  H41 UNL     1       6.943   0.401  -1.201  1.00  0.00           H  
HETATM   72  H42 UNL     1       7.647   1.794  -0.354  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.104   2.040  -1.204  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.506   1.673   1.997  1.00  0.00           H  
HETATM   75  H45 UNL     1       7.806   0.009   1.498  1.00  0.00           H  
HETATM   76  H46 UNL     1       6.466   0.438   2.708  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5    5   37
CONECT    5    6   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   52   53
CONECT   15   16   16   21
CONECT   16   17   54
CONECT   17   18   18   19
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27
CONECT   27   67   68   69
CONECT   28   29   30   70
CONECT   29   71   72   73
CONECT   30   74   75   76
END

HMDB0302659
     RDKit          3D
Stigmasta-4-22-dien-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.3056   -2.1007    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -1.3501    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -0.0220    0.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9122    0.5752   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.8153   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.3993   -1.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3346    1.7637   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.6106   -1.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7175   -0.7268   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -1.5241   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -0.4817   -1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6734   -0.9336   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6334   -1.6753   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -2.2334   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -1.0677    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -1.1254    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220   -0.0032    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -0.2110    1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531    1.3459    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421    1.3313    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    0.1302    0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6640    0.1481    2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.3243    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3269    0.7919    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.3353    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.2078   -0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1339   -0.8128    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    0.9779    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    1.2920   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    0.6895    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.0392    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -3.2104    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.8054    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.3091   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.9804   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.1869    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.8155   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.5668    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    2.4205   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.7968   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    2.2549   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    2.3966   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.1648   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.2525   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -0.5871   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.8793   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -2.3852   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.2351   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.6183    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -0.9673   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   -2.4686   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -2.8334    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -2.8811   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930   -1.9682    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799    1.7711    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5052    2.0848    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    2.2350    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975    1.3191   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.4480    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.2038    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -0.3252    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    1.1041   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.0640    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.5425    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    1.6983    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.1154   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -0.3645    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.6743    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.2480    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    1.9451    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    0.4013   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    1.7943   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    2.0398   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057    1.6730    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059    0.0091    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    0.4383    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  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
  2 35  1  0
  3 36  1  1
  4 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.6749

Monoisotopic Molecular Weight

410.354866094

IUPAC Name

(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

MKGZDUKUQPPHFM-LPJPOILFSA-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
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302659)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	6.47	ALOGPS
logP	8.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.83 m³·mol⁻¹	ChemAxon
Polarizability	52.42 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
AllCCS	[M+H]+	207.404	32859911
AllCCS	[M+H-H2O]+	205.316	32859911
AllCCS	[M+Na]+	209.875	32859911
AllCCS	[M+NH4]+	209.325	32859911
AllCCS	[M-H]-	206.908	32859911
AllCCS	[M+Na-2H]-	208.869	32859911
AllCCS	[M+HCOO]-	211.183	32859911
DeepCCS	[M-2H]-	235.586	30932474
DeepCCS	[M+Na]+	210.073	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	29.9145 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3652.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	734.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	322.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	300.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	602.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1154.0 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	1152.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2231.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	720.9 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	2280.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	750.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	572.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	708.5 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stigmasta-4-22-dien-3-one,1TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3353.5	Semi standard non polar	33892256
Stigmasta-4-22-dien-3-one,1TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3348.1	Standard non polar	33892256
Stigmasta-4-22-dien-3-one,1TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3588.7	Standard polar	33892256
Stigmasta-4-22-dien-3-one,1TBDMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3588.7	Semi standard non polar	33892256
Stigmasta-4-22-dien-3-one,1TBDMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3555.6	Standard non polar	33892256
Stigmasta-4-22-dien-3-one,1TBDMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3707.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 10V, Positive-QTOF	splash10-03di-3116900000-06f2b1df83d2930fff70	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 20V, Positive-QTOF	splash10-01ot-9128100000-ef4bdf35bd1273b451c1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 40V, Positive-QTOF	splash10-0002-9065000000-1d6694c98ca8f8e71772	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 10V, Negative-QTOF	splash10-0a4i-0000900000-b6de0dfc84cce3c0ad38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 20V, Negative-QTOF	splash10-0a4i-0001900000-1fabcadd1732d0440e43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 40V, Negative-QTOF	splash10-0006-2019000000-6c795943331b81ea6b0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 10V, Positive-QTOF	splash10-03di-1125900000-5d2dddf237177c323e02	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 20V, Positive-QTOF	splash10-003r-9267100000-1d9154329b400119817e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 40V, Positive-QTOF	splash10-0a5c-9820000000-de1d6a5dac67c34f26bc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 20V, Negative-QTOF	splash10-0a4i-0000900000-6342036b2d099d7c5660	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasta-4-22-dien-3-one 40V, Negative-QTOF	splash10-0006-1019200000-d736305e67ea4635aaf1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005657

KNApSAcK ID

Not Available

Chemspider ID

4946289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442194

PDB ID

Not Available

ChEBI ID

184108

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

Not Available

Showing metabocard for Stigmasta-4-22-dien-3-one (HMDB0302659)

MOL for HMDB0302659 (Stigmasta-4-22-dien-3-one)

3D MOL for HMDB0302659 (Stigmasta-4-22-dien-3-one)

3D SDF for HMDB0302659 (Stigmasta-4-22-dien-3-one)

3D-SDF for HMDB0302659 (Stigmasta-4-22-dien-3-one)

PDB for HMDB0302659 (Stigmasta-4-22-dien-3-one)

3D PDB for HMDB0302659 (Stigmasta-4-22-dien-3-one)

SMILES for HMDB0302659 (Stigmasta-4-22-dien-3-one)

INCHI for HMDB0302659 (Stigmasta-4-22-dien-3-one)

Structure for HMDB0302659 (Stigmasta-4-22-dien-3-one)

3D Structure for HMDB0302659 (Stigmasta-4-22-dien-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra