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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:52:30 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034944

Secondary Accession Numbers

HMDB34944

Metabolite Identification

Common Name

Siderol

Description

Siderol belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Siderol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0034944
     RDKit          3D
Siderol
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.9129    4.8507    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    3.7678    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    4.0159   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.4774    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.4535   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0400   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2053    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    0.0809   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    1.2164    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.3983   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.4306   -2.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.1932    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.1097    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.7513    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.0826    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -1.9878   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.7487    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.9595    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.5056    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.4285    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.7939    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.2893   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -0.3284   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.7916   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.5686   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    5.5678    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    5.4226    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    4.5068    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.9229   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.9966   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.4979   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    0.8071    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.8172    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    2.0695    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    1.4965    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.4424   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    0.2272   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.5591   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -1.7752   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -0.9900    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.2497    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -3.1667    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.0177    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.6476    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.5018   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.5619   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.7998   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.3748    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.2493   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.7958    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -2.3739    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.1488    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -0.1943    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.9193    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.6792    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.3571   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -1.7893   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -0.9902   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -2.5335   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22  5  1  0
 15  7  1  0
 22 17  1  0
 24 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END


  Mrv0541 05061308082D          

 25 28  0  0  0  0            999 V2000
   -0.6778    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    2.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  2  0  0  0  0
 15  2  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034944

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2C(C)(CO)CCCC2(C)C2CCC3CC12C=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h11,16-19,23H,5-10,12-13H2,1-4H3

> <INCHI_KEY>
OFNWUWHDGCNABD-UHFFFAOYSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.5036

> <EXACT_MASS>
346.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39506582042664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-2-yl acetate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.4877476816666677

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592292799187035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227530403886559

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
99.16059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034944
     RDKit          3D
Siderol
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.9129    4.8507    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    3.7678    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    4.0159   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.4774    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.4535   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0400   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2053    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    0.0809   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    1.2164    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.3983   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.4306   -2.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.1932    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.1097    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.7513    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.0826    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -1.9878   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.7487    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.9595    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.5056    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.4285    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.7939    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.2893   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -0.3284   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.7916   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.5686   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    5.5678    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    5.4226    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    4.5068    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.9229   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.9966   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.4979   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    0.8071    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.8172    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    2.0695    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    1.4965    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.4424   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    0.2272   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.5591   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -1.7752   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -0.9900    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.2497    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -3.1667    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.0177    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.6476    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.5018   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.5619   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.7998   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.3748    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.2493   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.7958    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -2.3739    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.1488    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -0.1943    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.9193    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.6792    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.3571   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -1.7893   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -0.9902   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -2.5335   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22  5  1  0
 15  7  1  0
 22 17  1  0
 24 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  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      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.124   6.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.061   5.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.108   0.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.129   1.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.722   0.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.618   1.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.099   4.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.378   3.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.053   2.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.934   4.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.263   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.085   5.598   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.076   1.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.616   4.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.606   2.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.933   3.166   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.905   6.373   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.524   4.164   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.608   5.829   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    8    9                                                       
CONECT    6    7   16                                                       
CONECT    7    6   17                                                       
CONECT    8    5   20                                                       
CONECT    9    5   21                                                       
CONECT   10   18   19                                                       
CONECT   11   14   22                                                       
CONECT   12   16   22                                                       
CONECT   13   20   23                                                       
CONECT   14    1   11   16                                                  
CONECT   15    2   24   25                                                  
CONECT   16    6   12   14                                                  
CONECT   17    7   21   22                                                  
CONECT   18   10   20   21                                                  
CONECT   19   10   22   25                                                  
CONECT   20    3    8   13   18                                             
CONECT   21    4    9   17   18                                             
CONECT   22   11   12   17   19                                             
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0034944
HETATM    1  C1  UNL     1       0.913   4.851   1.198  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.996   3.768   0.218  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.530   4.016  -0.898  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.530   2.477   0.418  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.624   1.454  -0.547  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.752   1.040  -1.067  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.402   0.205   0.046  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.864   0.081  -0.120  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.525   1.216   0.688  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.309   0.398  -1.558  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.746  -0.431  -2.482  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.494  -1.193   0.270  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.740  -2.110   1.142  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.326  -1.751   1.431  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.657  -1.083   0.239  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.645  -1.988  -0.932  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.744  -0.749   0.666  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.652  -1.960   0.731  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.922  -1.506   1.467  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.537  -0.428   0.594  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.616   0.794   0.704  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.430   0.289  -0.131  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.170  -0.328  -1.281  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.332  -0.792  -0.834  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.285  -1.569  -1.667  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.132   5.568   0.872  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.885   5.423   1.136  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.778   4.507   2.241  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.133   1.923  -1.441  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.326   1.997  -1.142  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.657   0.498  -2.002  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.169   0.807   0.979  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.731   0.817   1.707  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.837   2.070   0.779  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.499   1.497   0.255  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.164   1.442  -1.822  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.426   0.227  -1.558  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.360  -0.559  -3.255  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.817  -1.775  -0.647  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.491  -0.990   0.772  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.240  -2.250   2.150  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.723  -3.167   0.736  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.277  -1.018   2.269  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.780  -2.648   1.760  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.296  -1.502  -1.843  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.597  -2.562  -1.085  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.110  -2.800  -0.712  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.666  -0.375   1.728  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.027  -2.249  -0.295  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.193  -2.796   1.257  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.613  -2.374   1.431  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.698  -1.149   2.476  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.569  -0.194   0.846  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.290   0.919   1.746  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.069   1.679   0.258  1.00  0.00           H  
HETATM   56  H31 UNL     1       1.765  -0.357  -2.285  1.00  0.00           H  
HETATM   57  H32 UNL     1       3.905  -1.789  -2.663  1.00  0.00           H  
HETATM   58  H33 UNL     1       5.225  -0.990  -1.773  1.00  0.00           H  
HETATM   59  H34 UNL     1       4.511  -2.534  -1.168  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   22   29
CONECT    6    7   30   31
CONECT    7    8   15   32
CONECT    8    9   10   12
CONECT    9   33   34   35
CONECT   10   11   36   37
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   17
CONECT   16   45   46   47
CONECT   17   18   22   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   24   53
CONECT   21   22   54   55
CONECT   22   23
CONECT   23   24   24   56
CONECT   24   25
CONECT   25   57   58   59
END

HMDB0034944
     RDKit          3D
Siderol
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.9129    4.8507    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    3.7678    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    4.0159   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.4774    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.4535   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0400   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2053    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    0.0809   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    1.2164    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.3983   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.4306   -2.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.1932    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.1097    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.7513    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.0826    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -1.9878   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.7487    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.9595    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.5056    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.4285    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.7939    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.2893   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -0.3284   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.7916   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.5686   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    5.5678    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    5.4226    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    4.5068    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.9229   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.9966   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.4979   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    0.8071    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.8172    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    2.0695    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    1.4965    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.4424   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    0.2272   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.5591   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -1.7752   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -0.9900    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.2497    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -3.1667    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.0177    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.6476    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.5018   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.5619   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.7998   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.3748    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.2493   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.7958    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -2.3739    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.1488    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -0.1943    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.9193    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.6792    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.3571   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -1.7893   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -0.9902   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -2.5335   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22  5  1  0
 15  7  1  0
 22 17  1  0
 24 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(Hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₄O₃

Average Molecular Weight

346.5036

Monoisotopic Molecular Weight

346.250794954

IUPAC Name

5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-2-yl acetate

Traditional Name

5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-2-yl acetate

CAS Registry Number

19885-22-4

SMILES

CC(=O)OC1CC2C(C)(CO)CCCC2(C)C2CCC3CC12C=C3C

InChI Identifier

InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h11,16-19,23H,5-10,12-13H2,1-4H3

InChI Key

OFNWUWHDGCNABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	152 - 153 °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	0.0093 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.16 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.495	31661259
DarkChem	[M-H]-	176.42	31661259
DeepCCS	[M-2H]-	209.032	30932474
DeepCCS	[M+Na]+	184.259	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Siderol	CC(=O)OC1CC2C(C)(CO)CCCC2(C)C2CCC3CC12C=C3C	3237.4	Standard polar	33892256
Siderol	CC(=O)OC1CC2C(C)(CO)CCCC2(C)C2CCC3CC12C=C3C	2546.5	Standard non polar	33892256
Siderol	CC(=O)OC1CC2C(C)(CO)CCCC2(C)C2CCC3CC12C=C3C	2717.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Siderol,1TMS,isomer #1	CC(=O)OC1CC2C(C)(CO[Si](C)(C)C)CCCC2(C)C2CCC3CC12C=C3C	2556.5	Semi standard non polar	33892256
Siderol,1TBDMS,isomer #1	CC(=O)OC1CC2C(C)(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C2CCC3CC12C=C3C	2822.6	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 - Siderol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lf-4498000000-0fda6b4a1a392172f2d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Siderol GC-MS (1 TMS) - 70eV, Positive	splash10-0fdo-5339300000-57a60aa6c1221e352ada	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Siderol 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 - Siderol 10V, Positive-QTOF	splash10-002b-0029000000-be3c12aa56a78f6631de	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 20V, Positive-QTOF	splash10-00n0-1195000000-577c303daa29347f2340	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 40V, Positive-QTOF	splash10-014l-5791000000-0d8cb7336f7150976c03	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 10V, Negative-QTOF	splash10-0002-1019000000-7664147cb7a1ab4788bb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 20V, Negative-QTOF	splash10-1071-3059000000-2a195c8757640182c08b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 40V, Negative-QTOF	splash10-00dr-4091000000-b2c75636098eb601277c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 10V, Negative-QTOF	splash10-0002-0009000000-2c896c0e1ded8ee37955	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 20V, Negative-QTOF	splash10-0002-2029000000-c45dc9ea9c99347b9e51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 40V, Negative-QTOF	splash10-006y-3049000000-a90bc45d94604b7a6be1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 10V, Positive-QTOF	splash10-0002-0039000000-7c5a7e0929efa89fec53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 20V, Positive-QTOF	splash10-0avj-1594000000-cf7d281f1d09558e7571	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Siderol 40V, Positive-QTOF	splash10-006x-4902000000-d69e2c49b32cf20d6fc8	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

FDB013537

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iron

METLIN ID

Not Available

PubChem Compound

12315547

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 Siderol (HMDB0034944)

MOL for HMDB0034944 (Siderol)

3D MOL for HMDB0034944 (Siderol)

3D SDF for HMDB0034944 (Siderol)

3D-SDF for HMDB0034944 (Siderol)

PDB for HMDB0034944 (Siderol)

3D PDB for HMDB0034944 (Siderol)

SMILES for HMDB0034944 (Siderol)

INCHI for HMDB0034944 (Siderol)

Structure for HMDB0034944 (Siderol)

3D Structure for HMDB0034944 (Siderol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra