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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:52:06 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035845

Secondary Accession Numbers

HMDB35845

Metabolite Identification

Common Name

Asterosterol

Description

Asterosterol belongs to the class of organic compounds known as 3-hydroxysteroids. These are steroids carrying a hydroxyl group at the 3-position of the steroid backbone. Asterosterol 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 05061308442D          

 27 30  0  0  0  0            999 V2000
   -0.4594    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0035845
     RDKit          3D
Asterosterol
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.2455    0.3118    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -0.2044    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -1.4092    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    0.8554   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.2126   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.7981   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.5483   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.1193   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.5930   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.9455   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -0.9718    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.8828    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -1.9149    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.9264    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.5904    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.6713    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.7012    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.9084    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.7877    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.5414    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.1456    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.5785   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.3147    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.8454   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.3444   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.3298   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.9946    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    0.5958    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -0.5658    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    1.1616    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -0.5085    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.2696    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -1.1051    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -1.6601   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619    1.3319   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    2.0665   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.7815   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.4163   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.4340   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.3769   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.0882   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -1.9739   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.0934   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -1.7853   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -3.0047   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.3696    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.8349    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.2731    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -2.6803    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.0521    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -1.2776    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.1279    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    0.8730    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.4652    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    2.7280    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.9625    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    1.6911   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.3325   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.5327   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -1.6444   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -0.1443   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    1.0793    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.7212   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.1063   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    2.2607   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.7575   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.6208    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.1990    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.5871    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
M  END


  Mrv0541 05061308442D          

 27 30  0  0  0  0            999 V2000
   -0.4594    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035845

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,9,17-20,22-24,27H,8,10-16H2,1-5H3/b7-6-

> <INCHI_KEY>
PISAKMAGVQHRRZ-SREVYHEPSA-N

> <FORMULA>
C26H42O

> <MOLECULAR_WEIGHT>
370.6111

> <EXACT_MASS>
370.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72915893139265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-[(3Z)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.306398709

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
117.13209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-[(3Z)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035845
     RDKit          3D
Asterosterol
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.2455    0.3118    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -0.2044    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -1.4092    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    0.8554   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.2126   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.7981   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.5483   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.1193   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.5930   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.9455   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -0.9718    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.8828    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -1.9149    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.9264    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.5904    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.6713    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.7012    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.9084    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.7877    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.5414    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.1456    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.5785   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.3147    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.8454   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.3444   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.3298   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.9946    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    0.5958    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -0.5658    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    1.1616    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -0.5085    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.2696    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -1.1051    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -1.6601   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619    1.3319   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    2.0665   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.7815   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.4163   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.4340   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.3769   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.0882   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -1.9739   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.0934   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -1.7853   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -3.0047   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.3696    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.8349    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.2731    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -2.6803    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.0521    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -1.2776    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.1279    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    0.8730    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.4652    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    2.7280    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.9625    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    1.6911   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.3325   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.5327   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -1.6444   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -0.1443   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    1.0793    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.7212   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.1063   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    2.2607   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.7575   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.6208    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.1990    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.5871    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  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      -0.858   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.613   5.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.088   5.452   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8    9   19                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   14   20                                                       
CONECT   13   15   24                                                       
CONECT   14   12   25                                                       
CONECT   15   13   26                                                       
CONECT   16   19   20                                                       
CONECT   17    1    2    6                                                  
CONECT   18    3    7   22                                                  
CONECT   19    8   16   25                                                  
CONECT   20   12   16   27                                                  
CONECT   21    9   23   24                                                  
CONECT   22   10   18   26                                                  
CONECT   23   11   21   26                                                  
CONECT   24   13   21   25                                                  
CONECT   25    4   14   19   24                                             
CONECT   26    5   15   22   23                                             
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0035845
HETATM    1  C1  UNL     1      -5.245   0.312   2.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.890  -0.204   0.712  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.863  -1.409   0.642  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.257   0.855  -0.176  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.438   1.213  -1.104  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.185   0.798  -1.495  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.417   0.548  -3.063  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.153  -0.119  -1.183  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.240  -1.593  -1.156  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.740  -1.946  -0.994  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.387  -0.972   0.110  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.043  -0.883   0.412  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.646  -1.915   0.986  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.081  -1.926   1.331  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.743  -0.590   1.281  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.243  -0.671   1.240  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.820   0.701   1.400  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.822   0.908   0.443  1.00  0.00           O  
HETATM   19  C18 UNL     1       4.769   1.788   1.235  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.925   1.541   0.013  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.298   0.146   0.029  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.808  -0.578  -1.176  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.832   0.315   0.098  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.232   0.845  -1.207  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.125   1.344  -0.856  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.048   0.330  -0.217  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.546   0.995   1.023  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.318   0.596   2.175  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.091  -0.566   2.795  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.595   1.162   2.350  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.888  -0.509   0.880  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.467  -2.270   1.178  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.881  -1.105   0.908  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.886  -1.660  -0.459  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.262   1.332  -0.017  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.885   2.067  -1.713  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.575   1.781  -1.638  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.434   0.416  -3.512  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.932  -0.434  -3.063  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.005   1.377  -3.454  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.435  -0.088  -2.117  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.610  -1.974  -2.132  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.675  -2.093  -0.301  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.217  -1.785  -1.932  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.649  -3.005  -0.641  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.897  -1.370   1.037  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.091  -2.835   1.240  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.139  -2.273   2.405  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.667  -2.680   0.753  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.476   0.052   2.155  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.614  -1.278   2.117  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.626  -1.128   0.317  1.00  0.00           H  
HETATM   53  H26 UNL     1       6.302   0.873   2.385  1.00  0.00           H  
HETATM   54  H27 UNL     1       7.668   0.465   0.669  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.343   2.728   1.033  1.00  0.00           H  
HETATM   56  H29 UNL     1       4.190   1.962   2.146  1.00  0.00           H  
HETATM   57  H30 UNL     1       4.580   1.691  -0.869  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.160   2.332  -0.025  1.00  0.00           H  
HETATM   59  H32 UNL     1       3.159  -0.533  -2.055  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.030  -1.644  -0.963  1.00  0.00           H  
HETATM   61  H34 UNL     1       4.797  -0.144  -1.508  1.00  0.00           H  
HETATM   62  H35 UNL     1       1.602   1.079   0.879  1.00  0.00           H  
HETATM   63  H36 UNL     1       1.814   1.721  -1.568  1.00  0.00           H  
HETATM   64  H37 UNL     1       1.225   0.106  -2.004  1.00  0.00           H  
HETATM   65  H38 UNL     1       0.031   2.261  -0.229  1.00  0.00           H  
HETATM   66  H39 UNL     1      -0.566   1.757  -1.809  1.00  0.00           H  
HETATM   67  H40 UNL     1      -2.439   1.621   0.869  1.00  0.00           H  
HETATM   68  H41 UNL     1      -1.788   0.199   1.788  1.00  0.00           H  
HETATM   69  H42 UNL     1      -0.744   1.587   1.453  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5    5   35
CONECT    5    6   36
CONECT    6    7    8   37
CONECT    7   38   39   40
CONECT    8    9   26   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   26   46
CONECT   12   13   13   23
CONECT   13   14   47
CONECT   14   15   48   49
CONECT   15   16   21   50
CONECT   16   17   51   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27
CONECT   27   67   68   69
END

HMDB0035845
     RDKit          3D
Asterosterol
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.2455    0.3118    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -0.2044    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -1.4092    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    0.8554   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.2126   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.7981   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.5483   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.1193   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.5930   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.9455   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -0.9718    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.8828    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -1.9149    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.9264    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.5904    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.6713    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.7012    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.9084    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.7877    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.5414    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.1456    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.5785   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.3147    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.8454   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.3444   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.3298   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.9946    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    0.5958    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -0.5658    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    1.1616    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -0.5085    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.2696    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -1.1051    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -1.6601   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619    1.3319   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    2.0665   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.7815   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.4163   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.4340   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.3769   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.0882   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -1.9739   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.0934   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -1.7853   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -3.0047   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.3696    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.8349    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.2731    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -2.6803    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.0521    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -1.2776    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.1279    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    0.8730    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.4652    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    2.7280    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.9625    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    1.6911   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.3325   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.5327   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -1.6444   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -0.1443   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    1.0793    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.7212   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.1063   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    2.2607   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.7575   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.6208    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.1990    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.5871    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O

Average Molecular Weight

370.6111

Monoisotopic Molecular Weight

370.323565966

IUPAC Name

2,15-dimethyl-14-[(3Z)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

2,15-dimethyl-14-[(3Z)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

30674-32-9

SMILES

CC(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,9,17-20,22-24,27H,8,10-16H2,1-5H3/b7-6-

InChI Key

PISAKMAGVQHRRZ-SREVYHEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxysteroids. These are steroids carrying a hydroxyl group at the 3-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

3-hydroxysteroids

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: HMDB0035845)
Cell membrane (HMDB: HMDB0035845)

Biofluid or Excreta

Urine (HMDB: HMDB0035845)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035845)

Cellular substructure

Extracellular (HMDB: HMDB0035845)
Membrane (HMDB: HMDB0035845)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035845)

Source

Endogenous

Endogenous (HMDB: HMDB0035845)

Animal

Animal (HMDB: HMDB0035845)

Exogenous

Food

Food (HMDB: HMDB0035845)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035845)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035845)

Cellular process

Cell signaling (HMDB: HMDB0035845)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035845)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035845)

Nutrient

Nutrient (HMDB: HMDB0035845)

Molecular messenger

Signaling molecule (HMDB: HMDB0035845)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035845)

Emulsifier (HMDB: HMDB0035845)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 131 °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	8.0e-05 g/L	ALOGPS
logP	6.75	ALOGPS
logP	6.31	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	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	3	ChemAxon
Refractivity	117.13 m³·mol⁻¹	ChemAxon
Polarizability	46.73 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]+	190.73	31661259
DarkChem	[M-H]-	183.163	31661259
DeepCCS	[M-2H]-	229.365	30932474
DeepCCS	[M+Na]+	204.638	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.6	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	201.8	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asterosterol	CC(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C	2918.8	Standard polar	33892256
Asterosterol	CC(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C	3244.0	Standard non polar	33892256
Asterosterol	CC(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C	2982.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asterosterol,1TMS,isomer #1	CC(C)/C=C\C(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	3089.8	Semi standard non polar	33892256
Asterosterol,1TBDMS,isomer #1	CC(C)/C=C\C(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3332.6	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 - Asterosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1029000000-2af03124e78ac1175702	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asterosterol GC-MS (1 TMS) - 70eV, Positive	splash10-01t9-2004900000-f80a44f46e4827b29f0c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asterosterol 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 - Asterosterol 10V, Positive-QTOF	splash10-0uk9-1019000000-c511d12b7165d9113b1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 20V, Positive-QTOF	splash10-0odj-4189000000-afbee9652639b8d311af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 40V, Positive-QTOF	splash10-0apj-4293000000-84e20c6941fb95d240e2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 10V, Negative-QTOF	splash10-014i-0009000000-1e039f4064ee39e8a8ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 20V, Negative-QTOF	splash10-014i-0009000000-7f5ef6022203312aa633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 40V, Negative-QTOF	splash10-0zg0-2029000000-63110a2412ed1b5363d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 10V, Positive-QTOF	splash10-00di-0029000000-c1e9ef16c68fe8755f72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 20V, Positive-QTOF	splash10-066r-8159000000-da7961e6283a99f1d029	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 40V, Positive-QTOF	splash10-0a4i-9520000000-032f2198c9d2cb78abe7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 10V, Negative-QTOF	splash10-014i-0009000000-e18c767544be99120568	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 20V, Negative-QTOF	splash10-014i-0009000000-e18c767544be99120568	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asterosterol 40V, Negative-QTOF	splash10-0gb9-0019000000-46b8b56236702fe8d1ca	2021-09-22	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

FDB014622

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

131751874

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 Asterosterol (HMDB0035845)

MOL for HMDB0035845 (Asterosterol)

3D MOL for HMDB0035845 (Asterosterol)

3D SDF for HMDB0035845 (Asterosterol)

3D-SDF for HMDB0035845 (Asterosterol)

PDB for HMDB0035845 (Asterosterol)

3D PDB for HMDB0035845 (Asterosterol)

SMILES for HMDB0035845 (Asterosterol)

INCHI for HMDB0035845 (Asterosterol)

Structure for HMDB0035845 (Asterosterol)

3D Structure for HMDB0035845 (Asterosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra