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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:55:41 UTC

Update Date

2021-09-23 18:55:41 UTC

HMDB ID

HMDB0302586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol

Description

24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 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. 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol can be found in cucumber, which makes 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212542D          

 33 36  0  0  0  0            999 V2000
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  5 33  1  6  0  0  0
M  END

HMDB0302586
     RDKit          3D
24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212542D          

 33 36  0  0  0  0            999 V2000
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    2.1283    4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
  6 20  1  1  0  0  0
  4 21  1  6  0  0  0
  3 22  1  1  0  0  0
 13 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 30  1  6  0  0  0
 26 31  1  4  0  0  0
 31 32  1  0  0  0  0
  5 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302586

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC(CC)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C

> <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/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23?,24-,25+,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
UULZCTIPCNJXAT-QYQVGQQXSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.909343679161886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
8.118193102666666

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607023405

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900568879626

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.22369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-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

$$$$

HMDB0302586
     RDKit          3D
24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.2730    0.4358    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.3728    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.6098   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -0.8560   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -1.9977    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -3.2554   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.8791   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -0.5697   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.7696   -0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1813    1.8892   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.7917    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    2.2127    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    2.1941    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.7951    1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2325   -0.1298    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.7482    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.3991    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.4317   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.9185   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    0.4744   -0.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0546    1.4415   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -0.6418   -0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7200   -0.2018   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.0771   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -2.3985   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -1.3641    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6226   -1.5541   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    0.0513   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9072    0.9830    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    0.1921    0.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1721    1.6370    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.9029    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    1.3648    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.4170    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    1.8129   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    1.4367   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    2.4713   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.2345   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -2.0587    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.7357    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -3.3766   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -4.1003    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -3.3872   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -0.3641   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -1.9626   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -1.2944   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.9306   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.9828    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    1.5687   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    2.1033   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.7627   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.1802    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.3518    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    2.9853    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    2.9918    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.3102    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.5405    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.4123    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.9884    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -2.1084   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -2.1058    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6767   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.9556   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4311   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.1207   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.4855   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.4642   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -0.7352   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.8747   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.4787    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -2.6354   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -2.7243   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -3.3275    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -1.4429    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3656   -1.3186    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    0.2477   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881    2.0195    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7801    0.9420    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    0.7008    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -0.2415    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    2.1319    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.1000   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    2.8188    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    2.1707    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 17 22  1  0
 22 23  1  6
 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
 30 31  1  0
 31 32  1  0
 20 11  1  0
 30 22  1  0
 20 14  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  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  C   UNK     0      -8.030   0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.364  -0.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.364  -1.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030  -2.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.696  -1.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.696  -0.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.363   0.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.363  -2.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.029  -1.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.029  -0.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.029   3.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.363   2.255   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.362   3.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.695   2.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.695   0.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.028   0.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.028   2.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.695   3.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.695  -0.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.696   1.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.030  -3.905   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.697  -2.365   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.362   4.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.028   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.306   4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.639   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.973   4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.307   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.973   3.025   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.695   5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.639   6.875   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.973   7.645   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -6.696  -3.135   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8   33                                             
CONECT    6    1    7    5   20                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   23                                                  
CONECT   14   11   13   15   18                                             
CONECT   15   10   16   14   19                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20    6                                                            
CONECT   21    4                                                            
CONECT   22    3                                                            
CONECT   23   13   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23                                                            
CONECT   31   26   32                                                       
CONECT   32   31                                                            
CONECT   33    5                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0302586
HETATM    1  C1  UNL     1       6.273   0.436   1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.196   0.373   0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.490   1.610  -0.603  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.848  -0.856  -0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.734  -1.998   0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.382  -3.255  -0.212  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.660  -0.879  -1.415  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.330  -0.570  -0.889  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.017   0.770  -0.343  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.181   1.889  -1.335  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.748   0.792   0.421  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.482   2.213   0.978  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.027   2.194   1.386  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.449   0.795   1.067  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.233  -0.130   2.208  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.843   0.748   0.625  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.240  -0.399   0.041  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.231  -1.432  -0.158  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.133  -0.918  -0.542  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.450   0.474  -0.151  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.055   1.442  -1.213  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.637  -0.642  -0.394  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.720  -0.202  -1.852  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.002  -2.077  -0.260  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.443  -2.399  -0.279  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.371  -1.364   0.224  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.623  -1.554  -0.371  1.00  0.00           O  
HETATM   28  C27 UNL     1      -5.937   0.051  -0.073  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.907   0.983   0.622  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.530   0.192   0.486  1.00  0.00           C  
HETATM   31  C30 UNL     1      -4.172   1.637   0.495  1.00  0.00           C  
HETATM   32  C31 UNL     1      -2.733   1.903   0.828  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.544   1.365   2.021  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.075  -0.417   2.099  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.593   1.813  -0.466  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.377   1.437  -1.697  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.919   2.471  -0.254  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.711  -1.235  -1.164  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.680  -2.059   1.059  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.852  -1.736   1.177  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.295  -3.377  -0.362  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.746  -4.100   0.441  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.929  -3.387  -1.169  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.888  -0.364  -2.400  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.624  -1.963  -1.775  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.162  -1.294  -0.023  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.576  -0.931  -1.641  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.790   0.983   0.437  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.006   1.569  -2.041  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.324   2.103  -1.966  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.606   2.763  -0.818  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.901   0.180   1.343  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.099   2.352   1.904  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.745   2.985   0.258  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.505   2.992   0.875  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.074   2.310   2.499  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.222  -0.541   2.561  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.169   0.412   3.100  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.411  -0.988   2.045  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.565  -2.108  -1.000  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.228  -2.106   0.724  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.842  -1.677  -0.164  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.228  -0.956  -1.671  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.188   1.431  -1.199  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.186   1.121  -2.237  1.00  0.00           H  
HETATM   66  H34 UNL     1       0.200   2.486  -0.965  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.736  -0.464  -2.338  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.535  -0.735  -2.357  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.837   0.875  -1.970  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.470  -2.479   0.649  1.00  0.00           H  
HETATM   71  H39 UNL     1      -3.526  -2.635  -1.121  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.771  -2.724  -1.309  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.596  -3.327   0.347  1.00  0.00           H  
HETATM   74  H42 UNL     1      -6.533  -1.443   1.318  1.00  0.00           H  
HETATM   75  H43 UNL     1      -8.366  -1.319   0.215  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.924   0.248  -1.149  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.688   2.020   0.293  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.780   0.942   1.716  1.00  0.00           H  
HETATM   79  H47 UNL     1      -7.920   0.701   0.292  1.00  0.00           H  
HETATM   80  H48 UNL     1      -4.482  -0.241   1.502  1.00  0.00           H  
HETATM   81  H49 UNL     1      -4.802   2.132   1.277  1.00  0.00           H  
HETATM   82  H50 UNL     1      -4.471   2.100  -0.469  1.00  0.00           H  
HETATM   83  H51 UNL     1      -2.440   2.819   0.279  1.00  0.00           H  
HETATM   84  H52 UNL     1      -2.647   2.171   1.923  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3    4
CONECT    3   35   36   37
CONECT    4    5    7   38
CONECT    5    6   39   40
CONECT    6   41   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   11   48
CONECT   10   49   50   51
CONECT   11   12   20   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   16   20
CONECT   15   57   58   59
CONECT   16   17   17   32
CONECT   17   18   22
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21
CONECT   21   64   65   66
CONECT   22   23   24   30
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77   78   79
CONECT   30   31   80
CONECT   31   32   81   82
CONECT   32   83   84
END

HMDB0302586
     RDKit          3D
24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.2730    0.4358    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.3728    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.6098   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -0.8560   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -1.9977    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -3.2554   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.8791   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -0.5697   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.7696   -0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1813    1.8892   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.7917    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    2.2127    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    2.1941    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.7951    1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2325   -0.1298    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.7482    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.3991    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.4317   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.9185   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    0.4744   -0.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0546    1.4415   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -0.6418   -0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7200   -0.2018   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.0771   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -2.3985   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -1.3641    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6226   -1.5541   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    0.0513   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9072    0.9830    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    0.1921    0.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1721    1.6370    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.9029    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    1.3648    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.4170    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    1.8129   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    1.4367   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    2.4713   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.2345   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -2.0587    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.7357    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -3.3766   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -4.1003    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -3.3872   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -0.3641   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -1.9626   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -1.2944   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.9306   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.9828    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    1.5687   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    2.1033   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.7627   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.1802    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.3518    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    2.9853    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    2.9918    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.3102    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.5405    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.4123    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.9884    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -2.1084   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -2.1058    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6767   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.9556   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4311   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.1207   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.4855   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.4642   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -0.7352   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.8747   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.4787    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -2.6354   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -2.7243   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -3.3275    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -1.4429    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3656   -1.3186    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    0.2477   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881    2.0195    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7801    0.9420    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    0.7008    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -0.2415    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    2.1319    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.1000   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    2.8188    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    2.1707    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 17 22  1  0
 22 23  1  6
 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
 30 31  1  0
 31 32  1  0
 20 11  1  0
 30 22  1  0
 20 14  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24EPsilon-ethyl-31-norlanosta-8,25(27)-dien-3b-ol	Generator
24EPsilon-ethyl-31-norlanosta-8,25(27)-dien-3β-ol	Generator

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC(CC)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C

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/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23?,24-,25+,28+,29+,30-,31+/m1/s1

InChI Key

UULZCTIPCNJXAT-QYQVGQQXSA-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
14-alpha-methylsteroid
3-beta-hydroxysteroid
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

Not Available

Cucumber (FooDB: FOOD00065)

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	7.64	ALOGPS
logP	8.12	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	6	ChemAxon
Refractivity	138.22 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	216.258	32859911
AllCCS	[M+H-H2O]+	214.509	32859911
AllCCS	[M+Na]+	218.324	32859911
AllCCS	[M+NH4]+	217.865	32859911
AllCCS	[M-H]-	210.575	32859911
AllCCS	[M+Na-2H]-	213.096	32859911
AllCCS	[M+HCOO]-	216.022	32859911
DeepCCS	[M-2H]-	248.883	30932474
DeepCCS	[M+Na]+	223.929	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 10V, Positive-QTOF	splash10-006x-0002900000-65235ef6b4a32f8f3bee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 20V, Positive-QTOF	splash10-0097-4219300000-66813c781d0af8df8f25	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 40V, Positive-QTOF	splash10-05mk-9257400000-120819a89d17736c99d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 10V, Negative-QTOF	splash10-000i-0000900000-52b392e3d63893810d3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 20V, Negative-QTOF	splash10-000i-0000900000-2ebbc169b2a5dfed739f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 40V, Negative-QTOF	splash10-00di-2003900000-639b04cb19adc7af20b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 10V, Positive-QTOF	splash10-01ot-9816100000-0c8814471a2b60fbe045	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 20V, Positive-QTOF	splash10-0544-9181000000-5e9bd648b4e76203d59f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 40V, Positive-QTOF	splash10-0bwd-9510000000-2efbd03b6d85c4368dcb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 20V, Negative-QTOF	splash10-000i-0000900000-7cbe2fecf772a4b87dba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol 40V, Negative-QTOF	splash10-000i-0101900000-8694a7ad829b57b7ff72	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

FDB005277

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

101614325

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

Not Available

Showing metabocard for 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol (HMDB0302586)

MOL for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

3D MOL for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

3D SDF for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

3D-SDF for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

PDB for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

3D PDB for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

SMILES for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

INCHI for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

Structure for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

3D Structure for HMDB0302586 (24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra