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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:49 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036835

Secondary Accession Numbers

HMDB36835

Metabolite Identification

Common Name

Sagittariol

Description

Sagittariol belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a small amount of articles have been published on Sagittariol.

Structure

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

HMDB0036835
     RDKit          3D
Sagittariol
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.0527    0.4508    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    0.9659    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.2564   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -1.2308   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.5742   -1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.4804    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.0613    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.1848   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.0888   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    1.6335   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    2.5903   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.8584   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    1.1106   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.1707    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.2094    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -1.1477    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -1.1609    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.0558    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.0171   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.0282   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.9222   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.7717    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.5200   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.9950    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    1.9180    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.4269   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.3914    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.8690   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.0795   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.0623    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.5276    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.0058    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.2143    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    0.7859   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.9115   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.2052   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    2.0347    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    2.6857   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.5283   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    3.6330   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    2.9632   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.7035   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.8461   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.7925    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.7940    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.8830    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.6666    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.5764    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.8793    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    0.0660    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.7288   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2941   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -3.0314   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.0434   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.9242   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.2564    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
M  END

  Mrv0541 05061309222D          

 22 23  0  0  0  0            999 V2000
    0.3565   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036835

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3

> <INCHI_KEY>
VAQFTHFEFSWPGQ-UHFFFAOYSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11275895182042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.9657147759999996

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20053330998967

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.500113043057727

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2245661454895518

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.92549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036835
     RDKit          3D
Sagittariol
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.0527    0.4508    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    0.9659    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.2564   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -1.2308   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.5742   -1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.4804    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.0613    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.1848   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.0888   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    1.6335   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    2.5903   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.8584   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    1.1106   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.1707    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.2094    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -1.1477    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -1.1609    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.0558    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.0171   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.0282   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.9222   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.7717    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.5200   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.9950    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    1.9180    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.4269   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.3914    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.8690   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.0795   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.0623    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.5276    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.0058    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.2143    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    0.7859   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.9115   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.2052   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    2.0347    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    2.6857   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.5283   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    3.6330   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    2.9632   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.7035   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.8461   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.7925    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.7940    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.8830    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.6666    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.5764    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.8793    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    0.0660    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.7288   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2941   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -3.0314   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.0434   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.9242   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.2564    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  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       0.665  -3.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.992  -1.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.182  -4.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.162  -1.682   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.172  -2.862   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.352  -3.852   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   18                                                       
CONECT    7    8    9                                                       
CONECT    8    7   16                                                       
CONECT    9    7   17                                                       
CONECT   10   11   15                                                       
CONECT   11   10   20                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14   16   21                                                       
CONECT   15    2   10   19                                                  
CONECT   16    8   14   20                                                  
CONECT   17    9   19   20                                                  
CONECT   18    3    6   12   22                                             
CONECT   19    4   13   15   17                                             
CONECT   20    5   11   16   17                                             
CONECT   21   14                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0036835
HETATM    1  C1  UNL     1       6.053   0.451   0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.857   0.966   0.240  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.622   0.256  -0.247  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.036  -1.231  -0.275  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.331   0.574  -1.528  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.586   0.480   0.810  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.270  -0.061   0.702  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.185   0.185  -0.250  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.450  -0.089  -1.708  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.234   1.633  -0.191  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.672   2.590  -0.940  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.607   1.858  -0.780  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.680   1.111  -0.110  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.230  -0.171   0.603  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.186   0.209   2.089  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.360  -1.148   0.570  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.427  -1.161   1.632  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.101   0.056   1.721  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.486  -2.017  -0.392  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.472  -2.028  -1.475  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.082  -1.922  -0.805  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.989  -0.772   0.119  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.232  -0.520  -0.366  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.919   0.995   0.471  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.719   1.918   0.706  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.619  -1.427  -1.200  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.627  -1.391   0.645  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.132  -1.869  -0.231  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.898   0.080  -2.139  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.091  -0.062   1.707  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.670   1.528   1.240  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.806  -0.006   1.766  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.450  -1.214   0.680  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.848   0.786  -2.282  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.148  -0.912  -1.916  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.548  -0.205  -2.243  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.264   2.035   0.842  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.429   2.686  -2.019  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.727   2.528  -0.690  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.380   3.633  -0.559  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.794   2.963  -0.669  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.556   1.703  -1.889  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.481   0.846  -0.855  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.229   1.793   0.606  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.320   0.794   2.386  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.049   0.883   2.240  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.370  -0.667   2.745  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.096  -1.576   2.590  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.238  -1.879   1.302  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.510   0.066   2.643  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.314  -2.729  -0.415  1.00  0.00           H  
HETATM   52  H30 UNL     1      -2.630  -1.294  -2.256  1.00  0.00           H  
HETATM   53  H31 UNL     1      -2.510  -3.031  -1.946  1.00  0.00           H  
HETATM   54  H32 UNL     1      -0.410  -2.043  -1.624  1.00  0.00           H  
HETATM   55  H33 UNL     1      -1.025  -2.924  -0.251  1.00  0.00           H  
HETATM   56  H34 UNL     1      -0.562  -1.256   1.088  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5    6
CONECT    4   26   27   28
CONECT    5   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   10   22
CONECT    9   34   35   36
CONECT   10   11   12   37
CONECT   11   38   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   16   22
CONECT   15   45   46   47
CONECT   16   17   19   19
CONECT   17   18   48   49
CONECT   18   50
CONECT   19   20   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   56
END

HMDB0036835
     RDKit          3D
Sagittariol
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.0527    0.4508    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    0.9659    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.2564   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -1.2308   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.5742   -1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.4804    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.0613    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.1848   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.0888   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    1.6335   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    2.5903   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.8584   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    1.1106   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.1707    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.2094    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -1.1477    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -1.1609    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.0558    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.0171   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.0282   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.9222   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.7717    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.5200   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.9950    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    1.9180    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.4269   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.3914    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.8690   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.0795   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.0623    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.5276    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.0058    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.2143    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    0.7859   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.9115   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.2052   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    2.0347    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    2.6857   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.5283   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    3.6330   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    2.9632   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.7035   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.8461   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.7925    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.7940    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.8830    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.6666    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.5764    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.8793    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    0.0660    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.7288   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2941   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -3.0314   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.0434   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.9242   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.2564    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₂

Average Molecular Weight

306.4828

Monoisotopic Molecular Weight

306.255880332

IUPAC Name

5-[5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

Traditional Name

5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

CAS Registry Number

56497-92-8

SMILES

CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C

InChI Identifier

InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3

InChI Key

VAQFTHFEFSWPGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036835)

Source

Endogenous

Endogenous (HMDB: HMDB0036835)

Plant

Plant (HMDB: HMDB0036835)

Animal

Animal (HMDB: HMDB0036835)

Exogenous

Food

Food (HMDB: HMDB0036835)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0036835)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036835)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036835)

Lipid metabolism pathway (HMDB: HMDB0036835)

Cellular process

Cell signaling (HMDB: HMDB0036835)

Biochemical process

Lipid transport (HMDB: HMDB0036835)

Role

Biological role

Energy source (HMDB: HMDB0036835)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	109 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.092 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	4.71	ALOGPS
logP	3.97	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.93 m³·mol⁻¹	ChemAxon
Polarizability	37.11 Å³	ChemAxon
Number of Rings	2	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]+	173.692	31661259
DarkChem	[M-H]-	168.166	31661259
DeepCCS	[M+H]+	176.967	30932474
DeepCCS	[M-H]-	174.609	30932474
DeepCCS	[M-2H]-	207.495	30932474
DeepCCS	[M+Na]+	183.06	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sagittariol	CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C	2407.6	Standard polar	33892256
Sagittariol	CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C	2327.3	Standard non polar	33892256
Sagittariol	CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C	2372.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sagittariol,1TMS,isomer #1	C=CC(C)(O)CCC1(C)C(C)CCC2(C)C(CO[Si](C)(C)C)=CCCC21	2412.9	Semi standard non polar	33892256
Sagittariol,1TMS,isomer #2	C=CC(C)(CCC1(C)C(C)CCC2(C)C(CO)=CCCC21)O[Si](C)(C)C	2462.3	Semi standard non polar	33892256
Sagittariol,2TMS,isomer #1	C=CC(C)(CCC1(C)C(C)CCC2(C)C(CO[Si](C)(C)C)=CCCC21)O[Si](C)(C)C	2442.6	Semi standard non polar	33892256
Sagittariol,1TBDMS,isomer #1	C=CC(C)(O)CCC1(C)C(C)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)=CCCC21	2658.4	Semi standard non polar	33892256
Sagittariol,1TBDMS,isomer #2	C=CC(C)(CCC1(C)C(C)CCC2(C)C(CO)=CCCC21)O[Si](C)(C)C(C)(C)C	2713.0	Semi standard non polar	33892256
Sagittariol,2TBDMS,isomer #1	C=CC(C)(CCC1(C)C(C)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)=CCCC21)O[Si](C)(C)C(C)(C)C	2914.1	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 - Sagittariol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fu-3090000000-82f484023dc15794492e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sagittariol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4302900000-f70625b46e562828b2e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sagittariol 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 - Sagittariol 10V, Positive-QTOF	splash10-052r-0092000000-bc93e34c599630bd96a8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 20V, Positive-QTOF	splash10-00y0-2090000000-bdb0f0f19d40012e5d2b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 40V, Positive-QTOF	splash10-0fri-7980000000-9336b248a06fa3dc6cc7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 10V, Negative-QTOF	splash10-0a4i-0059000000-7c11f67d0812aad7b2a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 20V, Negative-QTOF	splash10-0a4r-0093000000-ed8ee62f23935baebcf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 40V, Negative-QTOF	splash10-05n1-5090000000-f163bd158132e9ee2685	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 10V, Negative-QTOF	splash10-0a4i-0019000000-55e8bf9e579211f078a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 20V, Negative-QTOF	splash10-0a4i-5019000000-bc3ba83ac6100240530d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 40V, Negative-QTOF	splash10-0udi-5097000000-2bfb9e53d1e314867d70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 10V, Positive-QTOF	splash10-00y0-3291000000-f38f3b017a6ffd185265	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 20V, Positive-QTOF	splash10-000i-1920000000-4bec9c21dd63b0321a49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sagittariol 40V, Positive-QTOF	splash10-014i-9300000000-936c03df114f8984abaa	2021-09-25	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

FDB015786

KNApSAcK ID

Not Available

Chemspider ID

35014268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101603339

PDB ID

Not Available

ChEBI ID

170117

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857431

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 Sagittariol (HMDB0036835)

MOL for HMDB0036835 (Sagittariol)

3D MOL for HMDB0036835 (Sagittariol)

3D SDF for HMDB0036835 (Sagittariol)

3D-SDF for HMDB0036835 (Sagittariol)

PDB for HMDB0036835 (Sagittariol)

3D PDB for HMDB0036835 (Sagittariol)

SMILES for HMDB0036835 (Sagittariol)

INCHI for HMDB0036835 (Sagittariol)

Structure for HMDB0036835 (Sagittariol)

3D Structure for HMDB0036835 (Sagittariol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra