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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:49:35 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035804

Secondary Accession Numbers

HMDB35804

Metabolite Identification

Common Name

Schleicherastatin 5

Description

Schleicherastatin 5 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. Schleicherastatin 5 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 02241208402D          

 32 35  0  0  0  0            999 V2000
   -2.8657   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -3.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -3.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.0331    0.0000 C   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
  1 20  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
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  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
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0035804
     RDKit          3D
Schleicherastatin 5
 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.5210   -1.8597   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -0.4431   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.2702   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.5165    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.4649    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.3910    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.4646    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -2.4704    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.1919    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -0.7911    3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.3203    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.3309    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.2136    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.6313    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    2.4642    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    2.0769    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.2475   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.6768   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    1.1539   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    0.9965   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.0735   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -0.4865    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.1987   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.9648   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.6975    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.9390   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.4630   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.5265    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.7196    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.6716   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3792    1.5334   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -2.3412   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.4584   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5413   -0.5278   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    0.1128   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -0.1574   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    1.1196    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    1.4072    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -0.8703    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    0.9885    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -2.2010    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -3.2265    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -3.1385    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -2.1448   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0260   -1.5710    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.5311    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.2833    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.4040    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.3858    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.0490    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.1492   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.3353   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    2.7858   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    1.9996   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.9231   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    0.0145    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -0.9717   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    0.0726    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.5483    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6788   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -2.0570   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7371   -0.0802   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7619   -2.4681    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.4921   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.5543    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6283   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.0896   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    2.2229   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    1.9004    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    3.3845   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    2.6265   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    0.6316   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    2.4114   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    1.4749   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
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  3 30  1  0
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 28  9  1  0
 28 12  1  0
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 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END


  Mrv0541 02241208402D          

 32 35  0  0  0  0            999 V2000
   -2.8657   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035804

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-25,27,30-31H,7-15H2,1-6H3

> <INCHI_KEY>
XWLHFTUCQDCSTJ-UHFFFAOYSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.6896

> <EXACT_MASS>
444.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.418739884966534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.972206598000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.270745923091404

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.38833010645442

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5843642472725484

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
132.00259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035804
     RDKit          3D
Schleicherastatin 5
 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.5210   -1.8597   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -0.4431   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.2702   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.5165    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.4649    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.3910    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.4646    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -2.4704    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.1919    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -0.7911    3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.3203    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.3309    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.2136    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.6313    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    2.4642    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    2.0769    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.2475   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.6768   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    1.1539   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    0.9965   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.0735   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -0.4865    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.1987   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.9648   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.6975    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.9390   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.4630   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.5265    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.7196    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.6716   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.3735   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.5334   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -2.3412   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.4584   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -2.0629    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -0.5278   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    0.1128   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -0.1574   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    1.1196    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    1.4072    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -0.8703    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    0.9885    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -2.2010    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -3.2265    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -3.1385    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -2.1448   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.2748    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.5710    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.5311    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.2833    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.4040    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.3858    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.0490    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.1492   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.3353   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    2.7858   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    1.9996   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.9231   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    0.0145    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -0.9717   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    0.0726    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.5483    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6788   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -2.0570   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -0.7991   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.6905    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0802   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -1.7817   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -2.4681    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.4921   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.5543    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6283   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.0896   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    2.2229   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    1.9004    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    3.3845   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    2.6265   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    0.6316   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    2.4114   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    1.4749   -3.2247 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
  5  7  1  0
  7  8  1  0
  7  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  2  0
 14 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  9  1  0
 28 12  1  0
 25 13  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
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  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      -5.349  -5.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.349  -3.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.015  -3.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.683  -3.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.683  -5.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.015  -6.227   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.348  -3.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.017  -3.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.017  -5.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.348  -6.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.348  -1.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.017  -0.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.313  -1.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.313  -3.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.776  -1.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.675  -2.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.776  -3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.254   0.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.683  -2.373   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.684  -6.227   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.313  -6.227   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.740   0.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.141   2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.372   3.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.141   4.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.372   6.227   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.835   3.559   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.061   4.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.684   4.893   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.192   1.455   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.830  -0.352   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.313  -0.062   0.000  0.00  0.00           C+0
CONECT    1    2    6   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   19                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   21                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14    8   13   17                                                  
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   14   16                                                       
CONECT   18   15   22   30                                                  
CONECT   19    4                                                            
CONECT   20    1                                                            
CONECT   21    9                                                            
CONECT   22   18   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   18                                                            
CONECT   31   22                                                            
CONECT   32   13                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0035804
HETATM    1  C1  UNL     1      -5.521  -1.860  -0.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.455  -0.443  -1.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.232   0.270  -0.646  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.778   0.516   0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.403  -0.465   1.716  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.065   0.391   2.868  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.350  -1.465   1.561  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.426  -2.470   0.465  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.935  -1.192   1.879  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.591  -0.791   3.277  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.462   0.320   3.052  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.144  -0.331   1.885  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.390   0.214   1.393  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.469   1.631   1.110  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.755   2.464   1.672  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.448   2.077   0.109  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.197   1.247  -0.549  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.202   1.677  -1.568  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.569   1.154  -1.209  1.00  0.00           C  
HETATM   20  O3  UNL     1       7.280   0.997  -2.392  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.613  -0.074  -0.412  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.442  -0.486   0.392  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.136  -0.199  -0.340  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.269  -0.965  -1.660  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.921  -0.698   0.315  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.847  -0.939  -0.707  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.555  -1.463  -0.142  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.011  -0.527   0.933  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.378   0.720   0.269  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.350   1.672  -1.315  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.554   2.374  -0.802  1.00  0.00           C  
HETATM   32  C29 UNL     1      -4.379   1.533  -2.802  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.508  -2.341  -0.870  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.778  -2.458  -1.154  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.328  -2.063   0.502  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.541  -0.528  -2.145  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.407   0.113  -0.778  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.372  -0.157  -1.314  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.683   1.120   1.174  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.060   1.407   0.659  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.365  -0.870   2.171  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.814   0.989   3.014  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.609  -2.201   2.458  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.258  -3.226   0.588  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.515  -3.138   0.619  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.413  -2.145  -0.554  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.479  -2.275   1.832  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.026  -1.571   3.836  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.368  -0.531   3.959  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.006   1.283   2.854  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.146   0.404   3.903  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.366  -1.386   2.250  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.139   0.049   2.256  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.526   3.149  -0.068  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.863   1.335  -2.568  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.188   2.786  -1.604  1.00  0.00           H  
HETATM   57  H25 UNL     1       7.086   2.000  -0.664  1.00  0.00           H  
HETATM   58  H26 UNL     1       8.256   0.923  -2.235  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.468   0.014   0.334  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.950  -0.972  -1.012  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.460   0.073   1.359  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.529  -1.548   0.646  1.00  0.00           H  
HETATM   63  H31 UNL     1       3.540  -0.679  -2.411  1.00  0.00           H  
HETATM   64  H32 UNL     1       4.207  -2.057  -1.490  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.266  -0.799  -2.109  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.140  -1.691   0.808  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.737  -0.080  -1.393  1.00  0.00           H  
HETATM   68  H36 UNL     1       2.211  -1.782  -1.372  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.762  -2.468   0.286  1.00  0.00           H  
HETATM   70  H38 UNL     1      -0.151  -1.492  -0.999  1.00  0.00           H  
HETATM   71  H39 UNL     1      -0.694   1.554   0.906  1.00  0.00           H  
HETATM   72  H40 UNL     1      -1.151   0.628  -0.526  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.508   1.090  -0.298  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.408   2.223  -1.057  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.089   1.900   0.036  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.229   3.384  -0.418  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.287   2.627  -1.611  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.844   0.632  -3.169  1.00  0.00           H  
HETATM   79  H47 UNL     1      -3.897   2.411  -3.250  1.00  0.00           H  
HETATM   80  H48 UNL     1      -5.402   1.475  -3.225  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    7   41
CONECT    6   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   28   52
CONECT   13   14   25   53
CONECT   14   15   15   16
CONECT   16   17   17   54
CONECT   17   18   23
CONECT   18   19   55   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   25
CONECT   24   63   64   65
CONECT   25   26   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29
CONECT   29   71   72   73
CONECT   30   31   32   74
CONECT   31   75   76   77
CONECT   32   78   79   80
END

HMDB0035804
     RDKit          3D
Schleicherastatin 5
 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.5210   -1.8597   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -0.4431   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.2702   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.5165    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.4649    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.3910    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.4646    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -2.4704    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.1919    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -0.7911    3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.3203    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.3309    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.2136    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.6313    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    2.4642    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    2.0769    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.2475   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.6768   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    1.1539   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    0.9965   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.0735   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -0.4865    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.1987   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.9648   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.6975    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.9390   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.4630   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.5265    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.7196    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.6716   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.3735   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.5334   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -2.3412   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.4584   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -2.0629    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -0.5278   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    0.1128   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -0.1574   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    1.1196    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    1.4072    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -0.8703    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    0.9885    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -2.2010    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -3.2265    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -3.1385    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -2.1448   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.2748    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.5710    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.5311    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.2833    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.4040    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.3858    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.0490    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.1492   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.3353   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    2.7858   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    1.9996   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.9231   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    0.0145    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -0.9717   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    0.0726    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.5483    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6788   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -2.0570   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -0.7991   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.6905    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0802   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -1.7817   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -2.4681    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.4921   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.5543    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6283   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.0896   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    2.2229   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    1.9004    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    3.3845   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    2.6265   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    0.6316   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    2.4114   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    1.4749   -3.2247 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
  5  7  1  0
  7  8  1  0
  7  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  2  0
 14 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  9  1  0
 28 12  1  0
 25 13  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
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,22-Dihydroxystigmast-5-en-7-one	HMDB

Chemical Formula

C₂₉H₄₈O₃

Average Molecular Weight

444.6896

Monoisotopic Molecular Weight

444.360345402

IUPAC Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

Traditional Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

CAS Registry Number

256445-58-6

SMILES

CCC(CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C

InChI Identifier

InChI=1S/C29H48O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-25,27,30-31H,7-15H2,1-6H3

InChI Key

XWLHFTUCQDCSTJ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035804)
Cell membrane (HMDB: HMDB0035804)

Biofluid or Excreta

Urine (HMDB: HMDB0035804)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035804)

Cellular substructure

Extracellular (HMDB: HMDB0035804)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035804)

Source

Endogenous

Endogenous (HMDB: HMDB0035804)

Plant

Plant (HMDB: HMDB0035804)

Animal

Animal (HMDB: HMDB0035804)

Exogenous

Food

Food (HMDB: HMDB0035804)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035804)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035804)

Cellular process

Cell signaling (HMDB: HMDB0035804)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035804)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035804)

Nutrient

Nutrient (HMDB: HMDB0035804)

Molecular messenger

Signaling molecule (HMDB: HMDB0035804)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035804)

Emulsifier (HMDB: HMDB0035804)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 - 166 °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	0.0031 g/L	ALOGPS
logP	5.01	ALOGPS
logP	5.97	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	17.39	ChemAxon
pKa (Strongest Basic)	-0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132 m³·mol⁻¹	ChemAxon
Polarizability	54.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.127	31661259
DarkChem	[M-H]-	200.468	31661259
DeepCCS	[M-2H]-	242.787	30932474
DeepCCS	[M+Na]+	218.014	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	208.6	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schleicherastatin 5	CCC(CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C	3908.8	Standard polar	33892256
Schleicherastatin 5	CCC(CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C	3426.2	Standard non polar	33892256
Schleicherastatin 5	CCC(CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C	3712.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Schleicherastatin 5,1TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3767.7	Semi standard non polar	33892256
Schleicherastatin 5,1TMS,isomer #2	CCC(CC(O)C(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3805.0	Semi standard non polar	33892256
Schleicherastatin 5,1TMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(C)C	3716.6	Semi standard non polar	33892256
Schleicherastatin 5,2TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3669.4	Semi standard non polar	33892256
Schleicherastatin 5,2TMS,isomer #2	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(C)C	3641.5	Semi standard non polar	33892256
Schleicherastatin 5,2TMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3744.4	Semi standard non polar	33892256
Schleicherastatin 5,3TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3573.5	Semi standard non polar	33892256
Schleicherastatin 5,3TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3674.7	Standard non polar	33892256
Schleicherastatin 5,1TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3988.8	Semi standard non polar	33892256
Schleicherastatin 5,1TBDMS,isomer #2	CCC(CC(O)C(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4010.8	Semi standard non polar	33892256
Schleicherastatin 5,1TBDMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(C)C	3946.6	Semi standard non polar	33892256
Schleicherastatin 5,2TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4101.4	Semi standard non polar	33892256
Schleicherastatin 5,2TBDMS,isomer #2	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(C)C	4104.1	Semi standard non polar	33892256
Schleicherastatin 5,2TBDMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	4182.1	Semi standard non polar	33892256
Schleicherastatin 5,3TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	4274.1	Semi standard non polar	33892256
Schleicherastatin 5,3TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	4391.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Schleicherastatin 5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p0-3023900000-eac41a0b402f4994d846	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schleicherastatin 5 GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4013390000-57e2333dec608acbf64a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schleicherastatin 5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schleicherastatin 5 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 - Schleicherastatin 5 10V, Positive-QTOF	splash10-004j-0000900000-992f047838ca4f67e440	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 20V, Positive-QTOF	splash10-004j-4128900000-1cfd5bd134a6c8d74efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 40V, Positive-QTOF	splash10-00p1-9426200000-b1bdcd06c88ee3eab825	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 10V, Negative-QTOF	splash10-0006-0000900000-617568e4f9d0b0460c2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 20V, Negative-QTOF	splash10-002f-1001900000-61cbb92f20ec4930d534	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 40V, Negative-QTOF	splash10-00mt-9166700000-593e65bf681c02142952	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 10V, Positive-QTOF	splash10-0002-1206900000-397d5f48b1ca783d50ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 20V, Positive-QTOF	splash10-0006-5129100000-30c19477a9037923ad00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 40V, Positive-QTOF	splash10-000i-6192000000-a05b62477131769f2265	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 10V, Negative-QTOF	splash10-0006-0000900000-bd91a2756ebb8372ba0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 20V, Negative-QTOF	splash10-0006-1100900000-7de130acc724b1c88e5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schleicherastatin 5 40V, Negative-QTOF	splash10-0403-2203900000-1387d2679001276ab9c3	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014556

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

73105735

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 Schleicherastatin 5 (HMDB0035804)

MOL for HMDB0035804 (Schleicherastatin 5)

3D MOL for HMDB0035804 (Schleicherastatin 5)

3D SDF for HMDB0035804 (Schleicherastatin 5)

3D-SDF for HMDB0035804 (Schleicherastatin 5)

PDB for HMDB0035804 (Schleicherastatin 5)

3D PDB for HMDB0035804 (Schleicherastatin 5)

SMILES for HMDB0035804 (Schleicherastatin 5)

INCHI for HMDB0035804 (Schleicherastatin 5)

Structure for HMDB0035804 (Schleicherastatin 5)

3D Structure for HMDB0035804 (Schleicherastatin 5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra