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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:23:09 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035406

Secondary Accession Numbers

HMDB35406

Metabolite Identification

Common Name

3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al

Description

3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al.

Structure

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


  Mrv0541 05061308252D          

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M  END

HMDB0035406
     RDKit          3D
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al
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M  END


  Mrv0541 05061308252D          

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 29  6  1  0  0  0  0
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 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  2  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035406

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(\C)C=O)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9-

> <INCHI_KEY>
CFBBUWFXWSYJHB-OCKHKDLRSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.69921024505504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
6.072465506333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553772310569403

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067624496954889

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.02969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035406
     RDKit          3D
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.9918    1.9776    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.7111    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    0.2638   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1283   -0.7037   -1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    0.1295    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674   -1.0673    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.9648   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -0.4282    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    0.9749    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.5252   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -2.0058   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.3018   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.9414   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -0.5658   -2.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.9986   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.2860    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    0.1134    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    0.7404    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.2398    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -0.0617   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    1.3690   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.0962    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.9219    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.4681    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    2.2695    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    1.9207    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.5074   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    0.4353   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    0.3075   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.2834    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.0610   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.4598   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.9172   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771    1.5816    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    2.6104    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    2.5241    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450    0.8404   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    0.6297    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -1.8355    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -1.6364   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -0.3824   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.0138   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.0585    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.4382    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.6189    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    1.0846    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.0093   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -2.6825   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -2.2037   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -2.7543    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -3.0190   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.4592   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.1456   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.1255   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -1.3096    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.4318    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.3404   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.8117   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.9864    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.0177    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -0.5380    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -1.9218    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    1.3808    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    2.0358    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    2.2459    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    3.3662    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903    2.2730    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    3.4447   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211    1.0706   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -0.6768   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.5794   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -0.3626    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    0.3221    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -1.3120    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.5828   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -1.4112   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -2.1903   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -1.9864   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.9495   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 10  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  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      -8.079  -1.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.083  -0.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.609  -0.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.973  -2.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.554  -1.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.919  -4.060   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   10                                                       
CONECT    9    8   19                                                       
CONECT   10    8   20                                                       
CONECT   11   12   22                                                       
CONECT   12   11   24                                                       
CONECT   13   16   21                                                       
CONECT   14   15   25                                                       
CONECT   15   14   28                                                       
CONECT   16   13   29                                                       
CONECT   17   23   30                                                       
CONECT   18   19   31                                                       
CONECT   19    1    9   18                                                  
CONECT   20    2   10   21                                                  
CONECT   21   13   20   30                                                  
CONECT   22   11   26   29                                                  
CONECT   23   17   26   32                                                  
CONECT   24   12   27   28                                                  
CONECT   25   14   27   33                                                  
CONECT   26   22   23   28                                                  
CONECT   27    3    4   24   25                                             
CONECT   28    5   15   24   26                                             
CONECT   29    6   16   22   30                                             
CONECT   30    7   17   21   29                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035406
HETATM    1  C1  UNL     1       7.992   1.978   1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.525   0.711   0.563  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.328   0.264  -0.544  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.128  -0.704  -1.298  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.424   0.129   0.955  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.867  -1.067   0.363  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.633  -0.965  -0.447  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.403  -0.428   0.251  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.606   0.975   0.729  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.193  -0.525  -0.637  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.975  -2.006  -1.015  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.539  -2.302  -0.742  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.099  -0.941  -0.836  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.150  -0.566  -2.299  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.430  -0.999  -0.220  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.746  -0.286   0.850  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.670   0.113   1.753  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.870   0.740   2.819  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.723  -0.240   1.392  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.899  -0.062  -0.095  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.531   1.369  -0.444  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.160   0.096   1.122  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.627  -0.922   2.178  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.285   1.468   1.683  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.455   2.269   1.341  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.228   1.921   0.125  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.701   2.507  -1.027  1.00  0.00           O  
HETATM   28  C25 UNL     1      -5.304   0.435  -0.145  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.827   0.307  -1.584  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.228  -0.283   0.767  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.900  -0.061  -0.164  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.829  -1.460  -0.723  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.415  -1.917  -0.879  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.577   1.582   2.149  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.576   2.610   0.621  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.134   2.524   1.688  1.00  0.00           H  
HETATM   37  H4  UNL     1       9.245   0.840  -0.769  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.939   0.630   1.835  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.634  -1.836   1.223  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.615  -1.636  -0.204  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.851  -0.382  -1.378  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.403  -2.014  -0.802  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.305  -1.059   1.165  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.494   1.438   0.207  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.766   1.619   0.408  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.660   1.085   1.834  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.401  -0.009  -1.594  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.581  -2.682  -0.380  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.241  -2.204  -2.067  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.420  -2.754   0.272  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.083  -3.019  -1.473  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.093  -1.459  -2.958  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.179  -0.146  -2.470  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.638   0.125  -2.609  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.865  -1.310   1.660  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.389   0.432   1.946  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.545   1.340  -0.797  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.121   1.812  -1.243  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.478   1.986   0.498  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.808  -1.018   2.953  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.496  -0.538   2.748  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.750  -1.922   1.764  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.172   1.381   2.802  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.363   2.036   1.368  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.179   2.246   2.211  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.188   3.366   1.266  1.00  0.00           H  
HETATM   67  H34 UNL     1      -6.290   2.273   0.183  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.041   3.445  -1.113  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.621   1.071  -1.681  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.274  -0.677  -1.765  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.033   0.579  -2.298  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.233  -0.363   0.254  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.465   0.322   1.688  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.937  -1.312   0.993  1.00  0.00           H  
HETATM   75  H42 UNL     1      -3.349   0.583  -0.914  1.00  0.00           H  
HETATM   76  H43 UNL     1      -4.362  -1.411  -1.720  1.00  0.00           H  
HETATM   77  H44 UNL     1      -4.434  -2.190  -0.135  1.00  0.00           H  
HETATM   78  H45 UNL     1      -2.199  -1.986  -1.964  1.00  0.00           H  
HETATM   79  H46 UNL     1      -2.247  -2.950  -0.478  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    5    5
CONECT    3    4    4   37
CONECT    5    6   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   20   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   20
CONECT   14   52   53   54
CONECT   15   16   16   33
CONECT   16   17   22
CONECT   17   18   18   19
CONECT   19   20   55   56
CONECT   20   21
CONECT   21   57   58   59
CONECT   22   23   24   31
CONECT   23   60   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   30   31
CONECT   29   69   70   71
CONECT   30   72   73   74
CONECT   31   32   75
CONECT   32   33   76   77
CONECT   33   78   79
END

HMDB0035406
     RDKit          3D
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.9918    1.9776    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.7111    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    0.2638   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1283   -0.7037   -1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    0.1295    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674   -1.0673    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.9648   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -0.4282    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    0.9749    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.5252   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -2.0058   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.3018   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.9414   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -0.5658   -2.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.9986   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.2860    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    0.1134    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    0.7404    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.2398    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -0.0617   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    1.3690   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.0962    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.9219    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.4681    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    2.2695    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    1.9207    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.5074   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    0.4353   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    0.3075   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.2834    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.0610   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.4598   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.9172   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771    1.5816    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    2.6104    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    2.5241    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450    0.8404   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    0.6297    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -1.8355    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -1.6364   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -0.3824   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.0138   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.0585    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.4382    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.6189    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    1.0846    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.0093   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -2.6825   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -2.2037   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -2.7543    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -3.0190   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.4592   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.1456   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.1255   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -1.3096    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.4318    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.3404   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.8117   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.9864    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.0177    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -0.5380    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -1.9218    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    1.3808    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    2.0358    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    2.2459    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    3.3662    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903    2.2730    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    3.4447   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211    1.0706   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -0.6768   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.5794   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -0.3626    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    0.3221    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -1.3120    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.5828   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -1.4112   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -2.1903   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -1.9864   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.9495   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 10  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-3-Hydroxy-11-oxolanosta-8,24-dien-26-al	Generator
3Β-3-hydroxy-11-oxolanosta-8,24-dien-26-al	Generator
(+)-Ganoderic aldehyde a	HMDB
Ganoderic aldehyde a	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

Traditional Name

(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

CAS Registry Number

126313-85-7

SMILES

CC(CC\C=C(\C)C=O)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9-

InChI Key

CFBBUWFXWSYJHB-OCKHKDLRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
27-oxosteroid
26-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Steroid
Cyclohexenone
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035406)

Source

Endogenous

Endogenous (HMDB: HMDB0035406)

Plant

Plant (HMDB: HMDB0035406)

Animal

Animal (HMDB: HMDB0035406)

Exogenous

Food

Food (HMDB: HMDB0035406)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035406)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035406)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035406)

Lipid metabolism pathway (HMDB: HMDB0035406)

Cellular process

Cell signaling (HMDB: HMDB0035406)

Biochemical process

Lipid transport (HMDB: HMDB0035406)

Role

Biological role

Energy source (HMDB: HMDB0035406)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035406)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 - 133 °C	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	0.0018 g/L	ALOGPS
logP	6.14	ALOGPS
logP	6.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.03 m³·mol⁻¹	ChemAxon
Polarizability	54.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.103	31661259
DarkChem	[M-H]-	203.515	31661259
DeepCCS	[M-2H]-	245.14	30932474
DeepCCS	[M+Na]+	220.565	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.9	32859911
AllCCS	[M+Na]+	218.4	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.4	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.	9.39 minutes	32390414
Predicted by Siyang on May 30, 2022	22.3332 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3226.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	506.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	283.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	505.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	986.7 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	1007.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1788.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	655.0 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	1883.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	649.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	529.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	247.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	622.2 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al	CC(CC\C=C(\C)C=O)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3	4551.9	Standard polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al	CC(CC\C=C(\C)C=O)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3	3441.9	Standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al	CC(CC\C=C(\C)C=O)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3	3855.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,1TMS,isomer #1	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3	3804.2	Semi standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,1TMS,isomer #2	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3	3683.4	Semi standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,2TMS,isomer #1	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3	3685.3	Semi standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,2TMS,isomer #1	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3	3521.3	Standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,1TBDMS,isomer #1	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4021.1	Semi standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,1TBDMS,isomer #2	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3	3916.7	Semi standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,2TBDMS,isomer #1	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4114.0	Semi standard non polar	33892256
3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al,2TBDMS,isomer #1	C/C(C=O)=C/CCC(C)C1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	3947.3	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-3-Hydroxy-11-oxolanosta-8,24-dien-26-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-0016900000-a6fe5d4986a1fcbd38c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al GC-MS (1 TMS) - 70eV, Positive	splash10-03di-4114890000-dff327308157f2de5c4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 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-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 10V, Positive-QTOF	splash10-052r-0001900000-e33b1e632f89e2dc8f7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 20V, Positive-QTOF	splash10-05ns-1219700000-f6bc49c662426db11c9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 40V, Positive-QTOF	splash10-014i-2529500000-19d18ef568139e1e4bda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 10V, Negative-QTOF	splash10-0udi-0000900000-1d0e00d46ec347ccb39f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 20V, Negative-QTOF	splash10-0udi-0000900000-ab34d11d377473474d3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 40V, Negative-QTOF	splash10-05g0-3012900000-12a711d311942771fec5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 10V, Positive-QTOF	splash10-052b-9102200000-ebc512a8269e3667fda3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 20V, Positive-QTOF	splash10-054k-9107100000-ad30b677ff51550bf2b5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 40V, Positive-QTOF	splash10-066r-9527000000-6d1c3ea180f9ee145eb2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 10V, Negative-QTOF	splash10-0f79-0000900000-ad5de3c829479306707f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 20V, Negative-QTOF	splash10-0fi0-0001900000-fd33b7b18ff5f9d1cbf3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al 40V, Negative-QTOF	splash10-0udi-1004900000-5448ac30ebc4e480a5dc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014081

KNApSAcK ID

C00033852

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

131751740

PDB ID

Not Available

ChEBI ID

172031

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-3-Hydroxy-11-oxolanosta-8,24-dien-26-al (HMDB0035406)

MOL for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

3D MOL for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

3D SDF for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

3D-SDF for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

PDB for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

3D PDB for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

SMILES for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

INCHI for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

Structure for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

3D Structure for HMDB0035406 (3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra