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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:18:47 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036253

Secondary Accession Numbers

HMDB36253

Metabolite Identification

Common Name

Schleichol 1

Description

Schleichol 1 belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a significant number of articles have been published on Schleichol 1.

Structure

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


  Mrv0541 02241209462D          

 32 35  0  0  0  0            999 V2000
   -0.7373   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -3.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0364    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1330    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 17  1  0  0  0  0
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 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0036253
     RDKit          3D
Schleichol 1
 84 87  0  0  0  0  0  0  0  0999 V2000
    7.1254    3.1566    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    2.4841   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    1.8134    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.1985   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0657   -0.7445   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END


  Mrv0541 02241209462D          

 32 35  0  0  0  0            999 V2000
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 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036253

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3

> <INCHI_KEY>
LJJLFLNKMQSUFO-UHFFFAOYSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.7327

> <EXACT_MASS>
444.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44520772401637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
7.334745958666669

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20423338300352

> <JCHEM_PKA_STRONGEST_BASIC>
-1.396505409683206

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
135.95579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036253
     RDKit          3D
Schleichol 1
 84 87  0  0  0  0  0  0  0  0999 V2000
    7.1254    3.1566    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    2.4841   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    1.8134    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.1985   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.4619   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.0620   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.9990   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -0.7445   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -1.9813   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -2.2148   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.9878   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.5275   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -1.4988   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.7722   -0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -3.6751   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -0.8749   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.2162    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    0.3932    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026    0.9591    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.6174    2.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942    0.6628    2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    1.0186    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.1409    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -1.3727    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.1635    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.0499    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    0.3825    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.0637   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.2935   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.8636    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.2368    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    0.3432    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    4.0910    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    3.4576    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    2.5439    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570    1.6589   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    3.1786   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    2.6132    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    2.0462   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.5433   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.1884    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.3814    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.7818   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.8543   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -1.4689   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -0.4729   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -1.0499   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.8086   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -1.9732    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -2.5998    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -3.0652   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -1.0525   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    0.2969   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.5613   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -3.6102   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -4.7076   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -3.4105   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388   -0.9307   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640   -0.4675    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335    1.0984   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    2.0845    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4597    1.3625    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -0.3867    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    1.3345    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.1141    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    1.9333    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -1.1275    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.9590    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.0774    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    1.2893    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.8936    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.8289    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.1395    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    1.4775    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.0721   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.1336   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.6508   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.4515    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -0.6377   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    0.2229    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -0.9866    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    0.4958    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.8359    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.7842    2.2613 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 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      -1.376  -5.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.603  -4.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.754  -5.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.827  -6.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.205  -6.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.359  -4.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.132  -3.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.441  -2.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.368  -0.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.835  -1.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.685  -2.987   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.152  -3.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.917  -2.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.766  -0.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.144  -1.609   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.432  -7.121   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.827   0.536   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.982   1.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.217   3.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.982   4.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.668   4.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.432   3.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.766  -0.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.766   1.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.766   1.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.685   0.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.217   0.382   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.287  -0.691   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.685   5.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.217   5.743   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.982   7.121   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.980   0.536   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   23                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23   26                                             
CONECT   15   14                                                            
CONECT   16    5                                                            
CONECT   17    9   32                                                       
CONECT   18   19   27                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   10   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   14   25   27                                                  
CONECT   27   18   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   20   29   31                                                  
CONECT   31   30                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0036253
HETATM    1  C1  UNL     1       7.125   3.157   0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.223   2.484  -0.404  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.025   1.813   0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.242   1.198  -0.793  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.987   0.462  -0.370  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.340  -0.062  -1.594  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.380  -0.999  -2.246  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.066  -0.744  -1.531  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.889  -1.981  -0.739  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.633  -2.215  -0.910  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.203  -0.988  -1.475  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.549  -0.528  -1.105  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.649  -1.499  -1.418  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.516  -2.772  -0.979  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.548  -3.675  -2.031  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.956  -0.875  -1.065  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.097  -0.216   0.085  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.440   0.393   0.383  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.603   0.959   1.732  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.815   0.617   2.333  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.494   0.663   2.687  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.200   1.019   1.969  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.931  -0.141   0.985  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.872  -1.373   1.827  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.694   0.163   0.211  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.446   0.050   1.076  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.192   0.383   0.353  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.142   0.064  -1.094  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.227   1.294  -1.948  1.00  0.00           C  
HETATM   30  C28 UNL     1       5.573   0.864   1.331  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.431  -0.237   0.724  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.572   0.343   2.320  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.503   4.091   0.113  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.609   3.458   1.512  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.041   2.544   0.804  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.757   1.659  -0.907  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.812   3.179  -1.163  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.463   2.613   0.785  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.897   2.046  -1.452  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.852   0.543  -1.419  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.420   1.188   0.224  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.284  -0.381   0.281  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.251   0.782  -2.326  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.830  -1.854  -2.737  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.971  -1.469  -1.439  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.012  -0.473  -2.965  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.787  -1.050  -2.599  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.424  -2.809  -1.241  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.167  -1.973   0.305  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.996  -2.600   0.029  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.762  -3.065  -1.649  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.111  -1.052  -2.601  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.759   0.297  -1.880  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.702  -1.561  -2.555  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.534  -3.610  -2.586  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.405  -4.708  -1.659  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.795  -3.411  -2.812  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.839  -0.931  -1.722  1.00  0.00           H  
HETATM   59  H27 UNL     1      -7.164  -0.468   0.265  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.733   1.098  -0.432  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.640   2.085   1.633  1.00  0.00           H  
HETATM   62  H30 UNL     1      -8.460   1.362   2.372  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.568  -0.387   2.980  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.632   1.334   3.567  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.363   1.114   2.667  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.374   1.933   1.354  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.700  -1.127   2.920  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.813  -1.959   1.808  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.055  -2.077   1.597  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.742   1.289   0.047  1.00  0.00           H  
HETATM   71  H39 UNL     1      -1.395  -0.894   1.633  1.00  0.00           H  
HETATM   72  H40 UNL     1      -1.562   0.829   1.872  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.629  -0.140   0.933  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.056   1.477   0.455  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.404   2.072  -1.432  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.275   1.134  -2.948  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.266   1.651  -2.072  1.00  0.00           H  
HETATM   78  H46 UNL     1       6.324   1.451   1.966  1.00  0.00           H  
HETATM   79  H47 UNL     1       5.919  -0.638  -0.145  1.00  0.00           H  
HETATM   80  H48 UNL     1       7.382   0.223   0.393  1.00  0.00           H  
HETATM   81  H49 UNL     1       6.653  -0.987   1.512  1.00  0.00           H  
HETATM   82  H50 UNL     1       4.914   0.496   3.394  1.00  0.00           H  
HETATM   83  H51 UNL     1       3.587   0.836   2.290  1.00  0.00           H  
HETATM   84  H52 UNL     1       4.501  -0.784   2.261  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   30   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8   43
CONECT    7   44   45   46
CONECT    8    9   28   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   28   52
CONECT   12   13   25   53
CONECT   13   14   16   54
CONECT   14   15
CONECT   15   55   56   57
CONECT   16   17   17   58
CONECT   17   18   23
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0036253
     RDKit          3D
Schleichol 1
 84 87  0  0  0  0  0  0  0  0999 V2000
    7.1254    3.1566    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    2.4841   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    1.8134    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.1985   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.4619   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.0620   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.9990   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -0.7445   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -1.9813   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -2.2148   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.9878   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.5275   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -1.4988   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.7722   -0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -3.6751   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -0.8749   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.2162    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    0.3932    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026    0.9591    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.6174    2.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942    0.6628    2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    1.0186    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.1409    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -1.3727    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.1635    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.0499    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    0.3825    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.0637   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.2935   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.8636    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.2368    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    0.3432    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    4.0910    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    3.4576    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    2.5439    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570    1.6589   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    3.1786   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    2.6132    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    2.0462   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.5433   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.1884    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.3814    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.7818   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.8543   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -1.4689   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -0.4729   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -1.0499   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.8086   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -1.9732    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -2.5998    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -3.0652   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -1.0525   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    0.2969   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.5613   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -3.6102   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -4.7076   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -3.4105   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388   -0.9307   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640   -0.4675    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335    1.0984   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    2.0845    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4597    1.3625    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -0.3867    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    1.3345    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.1141    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    1.9333    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -1.1275    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.9590    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.0774    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    1.2893    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.8936    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.8289    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.1395    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    1.4775    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.0721   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.1336   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.6508   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.4515    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -0.6377   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    0.2229    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -0.9866    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    0.4958    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.8359    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.7842    2.2613 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methoxystigmast-5-en-3-ol	HMDB

Chemical Formula

C₃₀H₅₂O₂

Average Molecular Weight

444.7327

Monoisotopic Molecular Weight

444.396730908

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

256445-66-6

SMILES

CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3

InChI Key

LJJLFLNKMQSUFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036253)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036253)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036253)

Source

Exogenous

Exogenous (HMDB: HMDB0036253)

Food

Food (HMDB: HMDB0036253)

Endogenous

Endogenous (HMDB: HMDB0036253)

Animal

Animal (HMDB: HMDB0036253)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036253)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036253)

Lipid metabolism pathway (HMDB: HMDB0036253)

Cellular process

Cell signaling (HMDB: HMDB0036253)

Biochemical process

Lipid transport (HMDB: HMDB0036253)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036253)

Molecular messenger

Signaling molecule (HMDB: HMDB0036253)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036253)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	82 - 88 °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	2.2e-05 g/L	ALOGPS
logP	6.42	ALOGPS
logP	7.33	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.96 m³·mol⁻¹	ChemAxon
Polarizability	56.45 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
DarkChem	[M+H]+	206.21	31661259
DarkChem	[M-H]-	198.17	31661259
DeepCCS	[M-2H]-	246.078	30932474
DeepCCS	[M+Na]+	221.306	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.9	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. Predicted by Afia on May 17, 2022.	9.05 minutes	32390414
Predicted by Siyang on May 30, 2022	28.1722 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4064.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	811.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	337.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	313.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	737.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1310.5 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	1170.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2259.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	789.3 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	2388.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	748.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	627.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	263.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	664.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schleichol 1	CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	2754.3	Standard polar	33892256
Schleichol 1	CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3230.1	Standard non polar	33892256
Schleichol 1	CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3346.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Schleichol 1,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3470.8	Semi standard non polar	33892256
Schleichol 1,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3C(OC)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3692.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Schleichol 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fwc-4104900000-efb354d5bcd60ad3fb95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schleichol 1 GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-7222980000-637cb067841be8562c7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schleichol 1 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 - Schleichol 1 10V, Positive-QTOF	splash10-002b-0002900000-dba9b816d1b685df16c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 20V, Positive-QTOF	splash10-0002-6229500000-4c4205dc5410266a926e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 40V, Positive-QTOF	splash10-0002-9213100000-efd0c0b94b15f24f987d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 10V, Negative-QTOF	splash10-0006-0000900000-d97582609eb6171a4649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 20V, Negative-QTOF	splash10-002f-0001900000-9483f2d630fc1454c86b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 40V, Negative-QTOF	splash10-004j-7008900000-47115b2637d9f35f3481	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 10V, Positive-QTOF	splash10-0002-3103900000-763899fbaa4b1190745f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 20V, Positive-QTOF	splash10-0006-9016300000-0e0a214d24905e35d9be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 40V, Positive-QTOF	splash10-0a4i-9311000000-93955128b4db6361b3f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 10V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 20V, Negative-QTOF	splash10-0006-0000900000-cc5f72bc4d07f1cf7e8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleichol 1 40V, Negative-QTOF	splash10-004l-0002900000-b2e79c9ee977a85340b0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015116

KNApSAcK ID

C00032998

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

75048827

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Schleichol 1 (HMDB0036253)

MOL for HMDB0036253 (Schleichol 1)

3D MOL for HMDB0036253 (Schleichol 1)

3D SDF for HMDB0036253 (Schleichol 1)

3D-SDF for HMDB0036253 (Schleichol 1)

PDB for HMDB0036253 (Schleichol 1)

3D PDB for HMDB0036253 (Schleichol 1)

SMILES for HMDB0036253 (Schleichol 1)

INCHI for HMDB0036253 (Schleichol 1)

Structure for HMDB0036253 (Schleichol 1)

3D Structure for HMDB0036253 (Schleichol 1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra