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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:18 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029587

Secondary Accession Numbers

HMDB29587

Metabolite Identification

Common Name

Lansiol

Description

Lansiol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Lansiol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061304492D          

 34 37  0  0  0  0            999 V2000
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21  1  2  0  0  0  0
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 22 20  1  0  0  0  0
 23  4  1  0  0  0  0
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 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
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 31  9  1  0  0  0  0
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 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 28  1  0  0  0  0
M  END

HMDB0029587
     RDKit          3D
Lansiol
 90 93  0  0  0  0  0  0  0  0999 V2000
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   -6.3978    1.0438   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 90  1  0
M  END


  Mrv0541 05061304492D          

 34 37  0  0  0  0            999 V2000
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    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21  1  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 20  1  0  0  0  0
 23  4  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 26 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  9  1  0  0  0  0
 31 17  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 10  1  0  0  0  0
 32 19  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029587

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O/c1-21(2)29(5,6)23(4)20-22(3)24-14-18-33(11)26-12-13-27-30(7,8)28(34)16-17-31(27,9)25(26)15-19-32(24,33)10/h15,22-24,26-28,34H,1,12-14,16-20H2,2-11H3

> <INCHI_KEY>
CGINCLVPUDBIKV-UHFFFAOYSA-N

> <FORMULA>
C33H56O

> <MOLECULAR_WEIGHT>
468.7971

> <EXACT_MASS>
468.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
60.4184541392127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(4,5,5,6-tetramethylhept-6-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
8.22

> <JCHEM_LOGP>
8.682349328666668

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553793233935345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069708394766798

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
147.31109999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(4,5,5,6-tetramethylhept-6-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029587
     RDKit          3D
Lansiol
 90 93  0  0  0  0  0  0  0  0999 V2000
   -6.4082    0.4343   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978    1.0438   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755    2.3409   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    0.3839   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.5963    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.1019   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.8833   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    2.4402    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    0.5050    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.7962    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.8999    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -1.3530    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.5146   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -1.4570   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.4710   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    0.8911   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.3563   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -1.5037   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.2964   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -0.0162   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.1857    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -0.8429    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.5762    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    2.2531    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    1.2948    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    1.9092   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.1661   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.0560   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    0.5823   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    0.0229    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.2211    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.0780    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.9449    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -2.1954    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9561   -0.5169   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1636    2.1506   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    3.0103   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7842    1.6317    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -1.4508   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -1.2468   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6797    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.8355   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    2.5652    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    2.9274   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.8192    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    0.8861    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    1.2482    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.6165    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.6403    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -1.5726    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -2.5248    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.4923    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.7739   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.5225   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.0620   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -2.4528   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.2925   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.8552   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    1.6601   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.5170   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -2.4980   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.4691   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.3157   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -2.1621   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    0.8255   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.8485    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.9645    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -0.5116    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    1.5291    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.2423    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    2.5531   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.1250    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    0.8731    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    2.2267    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -0.7934   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -1.3461    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.9042   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.9269   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.2840   -2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.4356   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    0.4974    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.3557    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.0455    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -3.0120    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.5629    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -2.0249    1.5852 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
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  5 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
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 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
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 22 70  1  0
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 22 72  1  0
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 24 75  1  0
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 28 79  1  0
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 31 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.123  -0.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.089   3.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.193  -0.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.772   3.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.457   1.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   29                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   32                                                            
CONECT   11   33                                                            
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   18   24                                                       
CONECT   15   19   25                                                       
CONECT   16   17   28                                                       
CONECT   17   16   31                                                       
CONECT   18   14   33                                                       
CONECT   19   15   32                                                       
CONECT   20   22   23                                                       
CONECT   21    1    2   29                                                  
CONECT   22    3   20   24                                                  
CONECT   23    4   20   29                                                  
CONECT   24   14   22   32                                                  
CONECT   25   15   26   31                                                  
CONECT   26   12   25   33                                                  
CONECT   27   13   30   31                                                  
CONECT   28   16   30   34                                                  
CONECT   29    5    6   21   23                                             
CONECT   30    7    8   27   28                                             
CONECT   31    9   17   25   27                                             
CONECT   32   10   19   24   33                                             
CONECT   33   11   18   26   32                                             
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0029587
HETATM    1  C1  UNL     1      -6.408   0.434  -2.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.398   1.044  -1.177  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.075   2.341  -1.079  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.653   0.384  -0.013  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.504   0.596   1.216  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.837  -1.102  -0.339  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.284   0.883  -0.000  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.412   2.440   0.189  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.264   0.505   0.971  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.699  -0.796   1.236  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.626  -1.900   1.698  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.572  -1.353   0.429  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.734  -1.515  -1.033  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.319  -1.457  -1.554  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.324  -0.471  -0.626  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.235   0.891  -0.965  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.794  -0.356  -0.762  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.487  -1.504  -1.421  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.977  -1.296  -1.393  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.391  -0.016  -0.745  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.867   0.186   0.635  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.334  -0.843   1.620  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.157   1.576   1.090  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.222   2.253   0.241  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.354   1.295   0.055  1.00  0.00           C  
HETATM   26  O1  UNL     1       7.455   1.909  -0.572  1.00  0.00           O  
HETATM   27  C26 UNL     1       5.887   0.166  -0.840  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.684  -1.056  -0.535  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.231   0.582  -2.276  1.00  0.00           C  
HETATM   30  C29 UNL     1       2.353   0.023   0.551  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.649   0.221   1.657  1.00  0.00           C  
HETATM   32  C31 UNL     1       0.140   0.078   1.712  1.00  0.00           C  
HETATM   33  C32 UNL     1      -0.187  -0.945   0.714  1.00  0.00           C  
HETATM   34  C33 UNL     1       0.568  -2.195   1.177  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.956  -0.517  -2.588  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.912   0.915  -3.183  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.993   2.871  -0.145  1.00  0.00           H  
HETATM   38  H4  UNL     1      -8.164   2.151  -1.355  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.736   3.010  -1.916  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.145   0.056   2.112  1.00  0.00           H  
HETATM   41  H7  UNL     1      -7.485   0.081   0.975  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.784   1.632   1.413  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.951  -1.451  -0.842  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.743  -1.247  -0.994  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.136  -1.680   0.584  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.886   0.835  -1.084  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.023   2.565   1.090  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.716   2.927  -0.721  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.394   2.819   0.475  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.707   0.886   1.994  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.385   1.248   0.926  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.116  -0.616   2.260  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.827  -2.640   0.893  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.472  -1.573   2.283  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.009  -2.525   2.430  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.630  -2.492   0.743  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.341  -0.774  -1.567  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.174  -2.522  -1.342  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.349  -1.062  -2.600  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.172  -2.453  -1.545  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.214   1.293  -1.910  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.317   0.855  -1.158  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.025   1.660  -0.210  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.030   0.517  -1.452  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.248  -2.498  -1.069  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.187  -1.469  -2.509  1.00  0.00           H  
HETATM   67  H33 UNL     1       4.432  -1.316  -2.410  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.465  -2.162  -0.854  1.00  0.00           H  
HETATM   69  H35 UNL     1       3.973   0.826  -1.377  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.463  -1.848   1.174  1.00  0.00           H  
HETATM   71  H37 UNL     1       3.533  -0.965   2.393  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.222  -0.512   2.204  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.553   1.529   2.131  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.271   2.242   1.078  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.836   2.553  -0.732  1.00  0.00           H  
HETATM   76  H42 UNL     1       5.591   3.125   0.828  1.00  0.00           H  
HETATM   77  H43 UNL     1       6.750   0.873   0.999  1.00  0.00           H  
HETATM   78  H44 UNL     1       8.103   2.227   0.108  1.00  0.00           H  
HETATM   79  H45 UNL     1       7.754  -0.793  -0.790  1.00  0.00           H  
HETATM   80  H46 UNL     1       6.716  -1.346   0.526  1.00  0.00           H  
HETATM   81  H47 UNL     1       6.451  -1.904  -1.218  1.00  0.00           H  
HETATM   82  H48 UNL     1       7.285   0.927  -2.246  1.00  0.00           H  
HETATM   83  H49 UNL     1       6.189  -0.284  -2.960  1.00  0.00           H  
HETATM   84  H50 UNL     1       5.607   1.436  -2.605  1.00  0.00           H  
HETATM   85  H51 UNL     1       2.132   0.497   2.572  1.00  0.00           H  
HETATM   86  H52 UNL     1      -0.095  -0.356   2.733  1.00  0.00           H  
HETATM   87  H53 UNL     1      -0.328   1.045   1.698  1.00  0.00           H  
HETATM   88  H54 UNL     1       0.465  -3.012   0.433  1.00  0.00           H  
HETATM   89  H55 UNL     1      -0.060  -2.563   2.049  1.00  0.00           H  
HETATM   90  H56 UNL     1       1.547  -2.025   1.585  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5    6    7
CONECT    5   40   41   42
CONECT    6   43   44   45
CONECT    7    8    9   46
CONECT    8   47   48   49
CONECT    9   10   50   51
CONECT   10   11   12   52
CONECT   11   53   54   55
CONECT   12   13   33   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   17   33
CONECT   16   61   62   63
CONECT   17   18   30   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   27   69
CONECT   21   22   23   30
CONECT   22   70   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   27   77
CONECT   26   78
CONECT   27   28   29
CONECT   28   79   80   81
CONECT   29   82   83   84
CONECT   30   31   31
CONECT   31   32   85
CONECT   32   33   86   87
CONECT   33   34
CONECT   34   88   89   90
END

HMDB0029587
     RDKit          3D
Lansiol
 90 93  0  0  0  0  0  0  0  0999 V2000
   -6.4082    0.4343   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978    1.0438   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755    2.3409   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    0.3839   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.5963    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.1019   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.8833   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    2.4402    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    0.5050    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.7962    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.8999    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -1.3530    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.5146   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -1.4570   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.4710   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    0.8911   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.3563   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -1.5037   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.2964   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -0.0162   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.1857    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -0.8429    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.5762    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    2.2531    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    1.2948    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    1.9092   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.1661   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.0560   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    0.5823   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    0.0229    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.2211    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.0780    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.9449    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -2.1954    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9561   -0.5169   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124    0.9149   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    2.8710   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636    2.1506   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    3.0103   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453    0.0557    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846    0.0809    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842    1.6317    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -1.4508   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -1.2468   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6797    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.8355   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    2.5652    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    2.9274   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.8192    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    0.8861    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    1.2482    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.6165    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.6403    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -1.5726    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -2.5248    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.4923    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.7739   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.5225   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.0620   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -2.4528   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.2925   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.8552   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    1.6601   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.5170   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -2.4980   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.4691   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.3157   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -2.1621   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    0.8255   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.8485    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.9645    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -0.5116    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    1.5291    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.2423    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    2.5531   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.1250    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    0.8731    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    2.2267    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -0.7934   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -1.3461    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.9042   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.9269   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.2840   -2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.4356   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    0.4974    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.3557    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.0455    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -3.0120    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.5629    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -2.0249    1.5852 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
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  1 35  1  0
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  6 44  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O

Average Molecular Weight

468.7971

Monoisotopic Molecular Weight

468.433116414

IUPAC Name

2,6,6,11,15-pentamethyl-14-(4,5,5,6-tetramethylhept-6-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

Traditional Name

2,6,6,11,15-pentamethyl-14-(4,5,5,6-tetramethylhept-6-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

CAS Registry Number

62462-35-5

SMILES

CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C33H56O/c1-21(2)29(5,6)23(4)20-22(3)24-14-18-33(11)26-12-13-27-30(7,8)28(34)16-17-31(27,9)25(26)15-19-32(24,33)10/h15,22-24,26-28,34H,1,12-14,16-20H2,2-11H3

InChI Key

CGINCLVPUDBIKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029587)
Cell membrane (HMDB: HMDB0029587)

Biofluid or Excreta

Urine (HMDB: HMDB0029587)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029587)

Cellular substructure

Extracellular (HMDB: HMDB0029587)
Membrane (HMDB: HMDB0029587)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029587)

Source

Endogenous

Endogenous (HMDB: HMDB0029587)

Plant

Plant (HMDB: HMDB0029587)

Animal

Animal (HMDB: HMDB0029587)

Exogenous

Food

Food (HMDB: HMDB0029587)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029587)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029587)

Cellular process

Cell signaling (HMDB: HMDB0029587)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029587)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029587)

Molecular messenger

Signaling molecule (HMDB: HMDB0029587)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029587)

Emulsifier (HMDB: HMDB0029587)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °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	0.00011 g/L	ALOGPS
logP	8.22	ALOGPS
logP	8.68	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.31 m³·mol⁻¹	ChemAxon
Polarizability	60.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.717	31661259
DarkChem	[M-H]-	205.957	31661259
DeepCCS	[M-2H]-	248.752	30932474
DeepCCS	[M+Na]+	223.979	30932474
AllCCS	[M+H]+	223.3	32859911
AllCCS	[M+H-H2O]+	221.7	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.2	32859911
AllCCS	[M-H]-	224.2	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	230.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lansiol	CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3008.3	Standard polar	33892256
Lansiol	CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3410.1	Standard non polar	33892256
Lansiol	CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3500.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lansiol,1TMS,isomer #1	C=C(C)C(C)(C)C(C)CC(C)C1CCC2(C)C3CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3600.9	Semi standard non polar	33892256
Lansiol,1TBDMS,isomer #1	C=C(C)C(C)(C)C(C)CC(C)C1CCC2(C)C3CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	3830.2	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 - Lansiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-3104900000-56ba5b62b4af0d93cedd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiol GC-MS (1 TMS) - 70eV, Positive	splash10-01t9-4100390000-fac3fc1ec5d82dc286d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiol 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 - Lansiol 10V, Positive-QTOF	splash10-0gb9-0101900000-f13bac18cb51e1a8f23d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 20V, Positive-QTOF	splash10-0hk9-1519700000-85a35c82158011af3397	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 40V, Positive-QTOF	splash10-0gb9-3549400000-7dda2462bc5563d5e843	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 10V, Negative-QTOF	splash10-014i-0000900000-8cafee94215df53a511a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 20V, Negative-QTOF	splash10-014i-0000900000-41692e2464e4f6251134	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 40V, Negative-QTOF	splash10-0udi-1103900000-41d6fd5468346f75c014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 10V, Positive-QTOF	splash10-02t9-6819300000-7786de849ad4a3412645	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 20V, Positive-QTOF	splash10-00l6-9213000000-f178c1bf89844517a3ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 40V, Positive-QTOF	splash10-014l-9312000000-435535086152da2c8f54	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 10V, Negative-QTOF	splash10-014i-0000900000-1398ad44270f364e14d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 20V, Negative-QTOF	splash10-014i-0000900000-5fbe4cc5ce8f2cc1a794	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiol 40V, Negative-QTOF	splash10-0gbi-0000900000-1dc2c8756dd7b411cfdb	2021-09-24	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

FDB000746

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

14219463

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 Lansiol (HMDB0029587)

MOL for HMDB0029587 (Lansiol)

3D MOL for HMDB0029587 (Lansiol)

3D SDF for HMDB0029587 (Lansiol)

3D-SDF for HMDB0029587 (Lansiol)

PDB for HMDB0029587 (Lansiol)

3D PDB for HMDB0029587 (Lansiol)

SMILES for HMDB0029587 (Lansiol)

INCHI for HMDB0029587 (Lansiol)

Structure for HMDB0029587 (Lansiol)

3D Structure for HMDB0029587 (Lansiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra