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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:08 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034575

Secondary Accession Numbers

HMDB34575

Metabolite Identification

Common Name

3'-Hydroxy-T2-triol

Description

Chrysophanol 1-tetraglucoside, also known as piperazine hexahydrate or arpezine, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Chrysophanol 1-tetraglucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Chrysophanol 1-tetraglucoside has been detected, but not quantified in, a few different foods, such as coffee and coffee products, herbs and spices, and pulses. This could make chrysophanol 1-tetraglucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307552D          

 28 31  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -0.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27 11  1  0  0  0  0
 27 15  1  0  0  0  0
 17 28  1  0  0  0  0
M  END

HMDB0034575
     RDKit          3D
3'-Hydroxy-T2-triol
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.7688    1.5232    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.0528    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.6148    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.1216    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.1837    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -0.6851    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    0.1460    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705   -0.4501    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0159   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.9304   -2.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.3254   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.9031   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.7292   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    2.0265   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.7296   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.1893   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.0619    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.1802   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.2671    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -2.1690    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -1.4153   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.6704    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.7992    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.9315    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2518    2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -1.3948   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -2.6823   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.5338   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    2.2382    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.8751    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.6064    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.4334    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.0043    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.3066    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    1.1865    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -0.2416   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -1.0128   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.2594   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.9233   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.0729   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -0.1998   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.8625   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.7124   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.6212   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -0.7251   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9233   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.9801    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -2.4842   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.8916   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.2341    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    1.3731    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    1.0799    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -0.9208   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.0946    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.9290    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.6957    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -3.2209    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -2.8194   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 17  2  1  0
 28 26  1  0
 13  4  1  0
 26  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
M  END


  Mrv0541 05061307552D          

 28 31  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -0.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27 11  1  0  0  0  0
 27 15  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034575

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1OC(=O)CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O8/c1-10-5-12-19(8-21,6-11(10)27-13(22)7-17(2,3)25)18(4)15(24)14(23)16(28-12)20(18)9-26-20/h5,11-12,14-16,21,23-25H,6-9H2,1-4H3

> <INCHI_KEY>
FVUXHXRZJMFQJL-UHFFFAOYSA-N

> <FORMULA>
C20H30O8

> <MOLECULAR_WEIGHT>
398.4474

> <EXACT_MASS>
398.194067936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.834264528628196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.1780204886666656

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.31737969867861

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.968453568008968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421130974422487

> <JCHEM_POLAR_SURFACE_AREA>
128.98000000000002

> <JCHEM_REFRACTIVITY>
96.92229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034575
     RDKit          3D
3'-Hydroxy-T2-triol
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.7688    1.5232    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.0528    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.6148    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.1216    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.1837    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -0.6851    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    0.1460    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705   -0.4501    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0159   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.9304   -2.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.3254   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.9031   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.7292   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    2.0265   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.7296   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.1893   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.0619    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.1802   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.2671    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -2.1690    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -1.4153   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.6704    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.7992    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.9315    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2518    2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -1.3948   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -2.6823   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.5338   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    2.2382    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.8751    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.6064    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.4334    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.0043    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.3066    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    1.1865    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -0.2416   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -1.0128   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.2594   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.9233   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.0729   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -0.1998   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.8625   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.7124   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.6212   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -0.7251   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9233   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.9801    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -2.4842   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.8916   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.2341    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    1.3731    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    1.0799    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -0.9208   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.0946    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.9290    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.6957    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -3.2209    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -2.8194   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 17  2  1  0
 28 26  1  0
 13  4  1  0
 26  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  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       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.048  -0.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.142   1.759   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161   0.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.975  -0.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.605   0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.231  -1.648   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.068  -1.128   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.980   0.500   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    9   11                                                       
CONECT    5   10   18                                                       
CONECT    6   12   16                                                       
CONECT    7   18   20                                                       
CONECT    8   19   25                                                       
CONECT    9    1    4   10                                                  
CONECT   10    5    9   26                                                  
CONECT   11    4   18   27                                                  
CONECT   12    6   21   26                                                  
CONECT   13   14   15   22                                                  
CONECT   14   13   17   23                                                  
CONECT   15   13   19   27                                                  
CONECT   16    2    3    6   24                                             
CONECT   17   14   18   19   28                                             
CONECT   18    5    7   11   17                                             
CONECT   19    8   15   17   25                                             
CONECT   20    7                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25    8   19                                                       
CONECT   26   10   12                                                       
CONECT   27   11   15                                                       
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0034575
HETATM    1  C1  UNL     1       1.769   1.523   2.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.544   1.053   1.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.640   1.615   1.565  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.821   1.122   0.834  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.426   0.184   1.650  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.285  -0.685   1.048  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.327   0.146   0.287  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.571  -0.450   0.504  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.977  -0.016  -1.167  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.401   0.930  -2.021  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.511  -0.325  -1.109  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.015  -0.903  -2.405  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.602   0.729  -0.583  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.633   2.026  -1.387  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.815   2.730  -1.266  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.180   0.189  -0.830  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.599  -0.062   0.412  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.972  -0.180  -0.010  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.757  -1.267   0.295  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.183  -2.169   0.996  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.163  -1.415  -0.140  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.102  -0.670   0.775  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.823   0.799   0.802  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.512  -0.932   0.250  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.036  -1.252   2.043  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.587  -1.395  -0.034  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.227  -2.682  -0.506  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.924  -2.534  -0.037  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.374   2.238   1.555  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.498   1.875   3.140  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.369   0.606   2.273  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.701   2.433   2.268  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.545   2.004   0.843  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.748  -1.307   1.823  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.365   1.186   0.587  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.124  -0.242  -0.288  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.450  -1.013  -1.495  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.288   1.259  -1.739  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.584  -1.923  -2.291  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.923  -1.073  -3.052  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.392  -0.200  -2.964  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.315   1.862  -2.443  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.837   2.712  -0.973  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.656   3.621  -1.660  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.190  -0.725  -1.423  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.434   0.923  -1.431  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.363  -0.980   0.958  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.457  -2.484  -0.248  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.216  -0.892  -1.142  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.693   1.234   1.792  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.668   1.373   0.323  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.923   1.080   0.189  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.516  -0.921  -0.875  1.00  0.00           H  
HETATM   54  H26 UNL     1       7.139  -0.095   0.663  1.00  0.00           H  
HETATM   55  H27 UNL     1       6.869  -1.929   0.535  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.447  -0.696   2.641  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.939  -3.221   0.138  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.424  -2.819  -1.580  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   17
CONECT    3    4   32
CONECT    4    5   13   33
CONECT    5    6
CONECT    6    7   26   34
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   11   37
CONECT   10   38
CONECT   11   12   13   26
CONECT   12   39   40   41
CONECT   13   14   16
CONECT   14   15   42   43
CONECT   15   44
CONECT   16   17   45   46
CONECT   17   18   47
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   48   49
CONECT   22   23   24   25
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   56
CONECT   26   27   28
CONECT   27   28   57   58
END

HMDB0034575
     RDKit          3D
3'-Hydroxy-T2-triol
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.7688    1.5232    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.0528    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.6148    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.1216    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.1837    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -0.6851    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    0.1460    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705   -0.4501    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0159   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.9304   -2.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.3254   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.9031   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.7292   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    2.0265   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.7296   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.1893   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.0619    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.1802   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.2671    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -2.1690    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -1.4153   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.6704    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.7992    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.9315    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2518    2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -1.3948   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -2.6823   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.5338   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    2.2382    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.8751    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.6064    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.4334    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.0043    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.3066    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    1.1865    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -0.2416   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -1.0128   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.2594   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.9233   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.0729   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -0.1998   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.8625   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.7124   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.6212   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -0.7251   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9233   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.9801    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -2.4842   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.8916   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.2341    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    1.3731    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    1.0799    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -0.9208   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.0946    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.9290    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.6957    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -3.2209    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -2.8194   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 17  2  1  0
 28 26  1  0
 13  4  1  0
 26  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Arpezine	HMDB
Arthriticine	HMDB
Parid	HMDB
Piperazine hexahydrate	HMDB
Piperazine, hexahydrate	HMDB
Vermisol	HMDB
10',11'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₃₀O₈

Average Molecular Weight

398.4474

Monoisotopic Molecular Weight

398.194067936

IUPAC Name

10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

Traditional Name

10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1OC(=O)CC(C)(C)O

InChI Identifier

InChI=1S/C20H30O8/c1-10-5-12-19(8-21,6-11(10)27-13(22)7-17(2,3)25)18(4)15(24)14(23)16(28-12)20(18)9-26-20/h5,11-12,14-16,21,23-25H,6-9H2,1-4H3

InChI Key

FVUXHXRZJMFQJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Anthracene
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034575)

Cellular substructure

Extracellular (HMDB: HMDB0034575)
Cytoplasm (HMDB: HMDB0034575)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034575)

Source

Endogenous

Endogenous (HMDB: HMDB0034575)

Animal

Animal (HMDB: HMDB0034575)

Exogenous

Food

Food (HMDB: HMDB0034575)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034575)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034575)

Cellular process

Cell signaling (HMDB: HMDB0034575)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034575)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034575)

Nutrient

Nutrient (HMDB: HMDB0034575)

Environmental role

Environmental contaminant (HMDB: HMDB0034575)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	3.64 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.92 m³·mol⁻¹	ChemAxon
Polarizability	40.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	190.905	31661259
DarkChem	[M-H]-	184.635	31661259
DeepCCS	[M-2H]-	227.047	30932474
DeepCCS	[M+Na]+	202.236	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-T2-triol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1OC(=O)CC(C)(C)O	3538.5	Standard polar	33892256
3'-Hydroxy-T2-triol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1OC(=O)CC(C)(C)O	2755.2	Standard non polar	33892256
3'-Hydroxy-T2-triol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1OC(=O)CC(C)(C)O	2992.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-T2-triol,1TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O)C31CO1	2924.0	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O)C31CO1	2939.8	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TMS,isomer #3	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	2888.0	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TMS,isomer #4	CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	3012.5	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O)C31CO1	2876.2	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	2823.9	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2965.3	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	2829.4	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TMS,isomer #5	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2972.8	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TMS,isomer #6	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2947.4	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	2815.1	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2959.7	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2937.4	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2937.6	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,4TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C)C31CO1	2935.1	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O)C31CO1	3166.9	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TBDMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O)C31CO1	3167.0	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TBDMS,isomer #3	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	3128.3	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,1TBDMS,isomer #4	CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3234.5	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O)C31CO1	3353.0	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	3298.7	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3412.1	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TBDMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	3304.6	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TBDMS,isomer #5	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3414.4	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,2TBDMS,isomer #6	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3387.0	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O)C31CO1	3498.0	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3627.5	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3600.2	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,3TBDMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3600.8	Semi standard non polar	33892256
3'-Hydroxy-T2-triol,4TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C31CO1	3799.8	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 - 3'-Hydroxy-T2-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06e9-4369000000-25b4301f34ed5d0487f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-T2-triol GC-MS (4 TMS) - 70eV, Positive	splash10-00di-1511329000-fe36e7e563a67aeedd5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-T2-triol 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 - 3'-Hydroxy-T2-triol 10V, Positive-QTOF	splash10-01q9-1029000000-6911435c5f6af4326a72	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 20V, Positive-QTOF	splash10-01q9-3497000000-8f76a065c3f9db5912d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 40V, Positive-QTOF	splash10-001i-4392000000-b77fdf7d0dd998a804ae	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 10V, Negative-QTOF	splash10-0002-2039000000-997bcc118a97ad0d438c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 20V, Negative-QTOF	splash10-00mk-3369000000-bcb4da55bf30b8c40d38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 40V, Negative-QTOF	splash10-0zfs-6900000000-3f056d93b05f48831764	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 10V, Negative-QTOF	splash10-0002-3049000000-68dbaf17bb01a37a49af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 20V, Negative-QTOF	splash10-0a4j-9040000000-f12e59fc9450ebbdf1c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 40V, Negative-QTOF	splash10-0a4m-9013000000-b7500a513a1f85ee8e9f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 10V, Positive-QTOF	splash10-000t-0069000000-58779c230ca7b9d50433	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 20V, Positive-QTOF	splash10-03e9-2091000000-8600d2762c3dafbfcdc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2-triol 40V, Positive-QTOF	splash10-0006-9025000000-9de99b24f8e7d0020863	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013085

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

14213508

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 3'-Hydroxy-T2-triol (HMDB0034575)

MOL for HMDB0034575 (3'-Hydroxy-T2-triol)

3D MOL for HMDB0034575 (3'-Hydroxy-T2-triol)

3D SDF for HMDB0034575 (3'-Hydroxy-T2-triol)

3D-SDF for HMDB0034575 (3'-Hydroxy-T2-triol)

PDB for HMDB0034575 (3'-Hydroxy-T2-triol)

3D PDB for HMDB0034575 (3'-Hydroxy-T2-triol)

SMILES for HMDB0034575 (3'-Hydroxy-T2-triol)

INCHI for HMDB0034575 (3'-Hydroxy-T2-triol)

Structure for HMDB0034575 (3'-Hydroxy-T2-triol)

3D Structure for HMDB0034575 (3'-Hydroxy-T2-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra