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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:31 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030701

Secondary Accession Numbers

HMDB30701

Metabolite Identification

Common Name

8-Desoxygartanin

Description

8-Desoxygartanin belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 8-Desoxygartanin has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make 8-desoxygartanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Desoxygartanin.

Structure

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


  Mrv1652309272007452D          

 28 30  0  0  0  0            999 V2000
10000.025510000.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.739210001.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.739210002.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.025510002.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.455910002.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5894 9997.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155410000.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4580 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4580 9998.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1748 9998.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8916 9998.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6105 9998.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8916 9997.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0255 9997.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5860 9999.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8716 9999.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8716 9998.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5860 9998.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1607 9999.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4462 9999.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4462 9998.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1606 9998.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7345 9999.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7345 9998.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0236 9999.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3091 9999.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3091 9998.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0235 9998.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 22 17  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 28 24  2  0  0  0  0
 18 27  1  0  0  0  0
 15 26  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 28 14  1  0  0  0  0
 19  7  1  0  0  0  0
 18  6  2  0  0  0  0
  1 25  1  0  0  0  0
M  END

HMDB0030701
     RDKit          3D
8-Desoxygartanin
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.8455    0.7617   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.6721   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.5477    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.1619   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.3499    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.1081    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.0577   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.2603   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.8464   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9057   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -3.0889   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -3.4842   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.7791   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -4.6736    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    0.3446   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.5381   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    1.6599   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.9011   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    0.9843   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    3.1043    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    4.0993    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    3.8626    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.6769    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    2.5119    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    3.3614    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.3187    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    1.0913    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    2.0937    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3245   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    1.8512   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2733   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.0638    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    2.4863    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.8676    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.7812   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.4229    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.2341    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.4552   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -2.2701   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.5770   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -3.6202    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.7169   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -3.3009   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -2.7716   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -5.5903    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -4.8520    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -4.6295    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    0.0955   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7874    3.2850   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    5.0409    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    4.6240    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.0280    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 26 15  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 28 52  1  0
M  END


  Mrv1652309272007452D          

 28 30  0  0  0  0            999 V2000
10000.025510000.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.739210001.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.739210002.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.025510002.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.455910002.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5894 9997.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155410000.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4580 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4580 9998.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1748 9998.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8916 9998.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6105 9998.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8916 9997.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0255 9997.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5860 9999.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8716 9999.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8716 9998.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5860 9998.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1607 9999.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4462 9999.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4462 9998.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1606 9998.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7345 9999.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7345 9998.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0236 9999.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3091 9999.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3091 9998.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0235 9998.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 22 17  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 28 24  2  0  0  0  0
 18 27  1  0  0  0  0
 15 26  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 28 14  1  0  0  0  0
 19  7  1  0  0  0  0
 18  6  2  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC=C3C2=O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3

> <INCHI_KEY>
GVQOVMKBYJKZSY-UHFFFAOYSA-N

> <FORMULA>
C23H24O5

> <MOLECULAR_WEIGHT>
380.4337

> <EXACT_MASS>
380.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12887643865403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
6.156078254000002

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.926905990820364

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.10918311799978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.81496289806018

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
111.24459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-deoxygartanin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030701
     RDKit          3D
8-Desoxygartanin
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.8455    0.7617   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.6721   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.5477    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.1619   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.3499    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.1081    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.0577   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.2603   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.8464   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9057   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -3.0889   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -3.4842   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.7791   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -4.6736    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    0.3446   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.5381   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    1.6599   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.9011   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    0.9843   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    3.1043    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    4.0993    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    3.8626    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.6769    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    2.5119    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    3.3614    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.3187    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    1.0913    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    2.0937    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3245   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    1.8512   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2733   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.0638    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    2.4863    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.8676    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.7812   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.4229    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.2341    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.4552   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -2.2701   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.5770   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -3.6202    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.7169   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -3.3009   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -2.7716   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -5.5903    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -4.8520    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -4.6295    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    0.0955   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7874    3.2850   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    5.0409    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    4.6240    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.0280    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 26 15  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.7148668.212   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.0478668.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.0478670.529   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.7148671.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.3848671.302   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8664.0348662.031   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8661.3578668.212   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8669.3888666.666   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8669.3888663.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.7268664.351   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.0648663.576   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.4068664.351   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8672.0648662.031   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8666.7148662.031   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8664.0278666.663   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8662.6948665.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.6948664.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.0278663.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.3678666.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.0338665.892   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8660.0338664.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.3668663.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0388665.893   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0388664.353   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8666.7118666.662   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8665.3778665.893   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8665.3778664.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8666.7118663.583   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   18                                                            
CONECT    7   19                                                            
CONECT    8   23                                                            
CONECT    9   10   24                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   28                                                            
CONECT   15   16   26                                                       
CONECT   16   17   15   19                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   27    6                                                  
CONECT   19   20   16    7                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   24   25    8                                                  
CONECT   24   23   28    9                                                  
CONECT   25   26   23    1                                                  
CONECT   26   25   27   15                                                  
CONECT   27   26   28   18                                                  
CONECT   28   27   24   14                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030701
HETATM    1  C1  UNL     1       5.845   0.762  -1.830  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.058   0.672  -0.545  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.467   1.548   0.581  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.057  -0.162  -0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.204  -0.350   0.741  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.762  -0.108   0.459  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.994  -1.058  -0.179  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.558  -2.260  -0.555  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.360  -0.846  -0.463  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.102  -1.906  -1.143  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.340  -3.089  -0.286  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.538  -3.484  -0.010  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.719  -2.779  -0.532  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.748  -4.674   0.853  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.923   0.345  -0.091  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.205   0.538  -0.369  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.801   1.660  -0.041  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.131   1.901  -0.314  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.924   0.984  -0.953  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.735   3.104   0.050  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.028   4.099   0.695  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.700   3.863   0.968  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.095   2.677   0.612  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.762   2.512   0.917  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.060   3.361   1.495  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.174   1.319   0.554  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.185   1.091   0.833  1.00  0.00           C  
HETATM   28  O5  UNL     1       1.868   2.094   1.472  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.222   0.324  -2.623  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.934   1.851  -2.035  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.828   0.273  -1.698  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.401   1.064   1.564  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.875   2.486   0.602  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.543   1.868   0.411  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.815  -0.781  -1.341  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.328  -1.423   1.091  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.578   0.234   1.617  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.512  -2.455  -0.364  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.510  -2.270  -2.031  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.060  -1.577  -1.572  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.464  -3.620   0.108  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.745  -1.717  -0.171  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.673  -3.301  -0.291  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.666  -2.772  -1.637  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.393  -5.590   0.317  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.806  -4.852   1.089  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.156  -4.630   1.790  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.680   0.095  -1.297  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.787   3.285  -0.170  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.484   5.041   0.985  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.093   4.624   1.479  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.827   2.028   1.711  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   27
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   15   15
CONECT   10   11   39   40
CONECT   11   12   12   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   45   46   47
CONECT   15   16   26
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   52
END

HMDB0030701
     RDKit          3D
8-Desoxygartanin
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.8455    0.7617   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.6721   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.5477    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.1619   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.3499    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.1081    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.0577   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.2603   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.8464   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9057   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -3.0889   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -3.4842   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.7791   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -4.6736    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    0.3446   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.5381   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    1.6599   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.9011   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    0.9843   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    3.1043    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    4.0993    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    3.8626    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.6769    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    2.5119    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    3.3614    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.3187    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    1.0913    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    2.0937    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3245   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    1.8512   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2733   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.0638    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    2.4863    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.8676    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.7812   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.4229    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.2341    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.4552   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -2.2701   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.5770   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -3.6202    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.7169   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -3.3009   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -2.7716   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -5.5903    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -4.8520    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -4.6295    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    0.0955   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7874    3.2850   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    5.0409    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    4.6240    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.0280    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 26 15  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-9H-xanthen-9-one	HMDB
8-Deoxygartanin	MeSH
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one	PhytoBank
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)xanthone	PhytoBank

Chemical Formula

C₂₃H₂₄O₅

Average Molecular Weight

380.4337

Monoisotopic Molecular Weight

380.162373878

IUPAC Name

1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

8-deoxygartanin

CAS Registry Number

33390-41-9

SMILES

CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3

InChI Key

GVQOVMKBYJKZSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

4-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
4-prenylated xanthone
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030701)

Cellular substructure

Membrane (HMDB: HMDB0030701)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030701)

Source

Endogenous

Endogenous (HMDB: HMDB0030701)

Plant

Plant (HMDB: HMDB0030701)

Exogenous

Food

Food (HMDB: HMDB0030701)

Fruit

Tropical fruit

Purple mangosteen (FooDB: FOOD00406)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165.5 °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	0.0094 g/L	ALOGPS
logP	4.4	ALOGPS
logP	6.16	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.24 m³·mol⁻¹	ChemAxon
Polarizability	42.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	194.926	30932474
DeepCCS	[M-H]-	192.568	30932474
DeepCCS	[M-2H]-	226.054	30932474
DeepCCS	[M+Na]+	201.282	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Desoxygartanin	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	4899.1	Standard polar	33892256
8-Desoxygartanin	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	3308.1	Standard non polar	33892256
8-Desoxygartanin	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	3270.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Desoxygartanin,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	3295.9	Semi standard non polar	33892256
8-Desoxygartanin,1TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	3350.1	Semi standard non polar	33892256
8-Desoxygartanin,1TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3318.3	Semi standard non polar	33892256
8-Desoxygartanin,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	3228.0	Semi standard non polar	33892256
8-Desoxygartanin,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3232.1	Semi standard non polar	33892256
8-Desoxygartanin,2TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3254.4	Semi standard non polar	33892256
8-Desoxygartanin,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3238.0	Semi standard non polar	33892256
8-Desoxygartanin,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	3529.5	Semi standard non polar	33892256
8-Desoxygartanin,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	3563.3	Semi standard non polar	33892256
8-Desoxygartanin,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3546.4	Semi standard non polar	33892256
8-Desoxygartanin,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	3682.2	Semi standard non polar	33892256
8-Desoxygartanin,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3711.8	Semi standard non polar	33892256
8-Desoxygartanin,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3697.8	Semi standard non polar	33892256
8-Desoxygartanin,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3845.7	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 - 8-Desoxygartanin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdu-1009000000-c3eebd9380d83d9624d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Desoxygartanin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1000190000-7e625fdd9624c387b7db	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Desoxygartanin 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 - 8-Desoxygartanin 10V, Positive-QTOF	splash10-001i-0009000000-d03486efe05486fc9a08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 20V, Positive-QTOF	splash10-00pi-2009000000-a74944c561534c2a5851	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 40V, Positive-QTOF	splash10-066r-8279000000-9a0c8d1d84d2414e6a1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 10V, Negative-QTOF	splash10-004i-0009000000-821bd185f958e7e80d66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 20V, Negative-QTOF	splash10-004i-0009000000-330255e12778a49ae521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 40V, Negative-QTOF	splash10-03du-3749000000-121826f2405fe20408e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 10V, Negative-QTOF	splash10-004i-0009000000-1ff82e7905d1b9261970	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 20V, Negative-QTOF	splash10-004i-0009000000-9338b56075abed46b04d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 40V, Negative-QTOF	splash10-052f-5769000000-c77ff49d771481620c05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 10V, Positive-QTOF	splash10-001i-0019000000-e007574c8530621467c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 20V, Positive-QTOF	splash10-0fuu-0019000000-3a35fd1e05ef1dcba616	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Desoxygartanin 40V, Positive-QTOF	splash10-00y0-1397000000-fbe0d5ef2716542f72e8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB002622

KNApSAcK ID

C00029600

Chemspider ID

347836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

392450

PDB ID

Not Available

ChEBI ID

542667

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 8-Desoxygartanin (HMDB0030701)

MOL for HMDB0030701 (8-Desoxygartanin)

3D MOL for HMDB0030701 (8-Desoxygartanin)

3D SDF for HMDB0030701 (8-Desoxygartanin)

3D-SDF for HMDB0030701 (8-Desoxygartanin)

PDB for HMDB0030701 (8-Desoxygartanin)

3D PDB for HMDB0030701 (8-Desoxygartanin)

SMILES for HMDB0030701 (8-Desoxygartanin)

INCHI for HMDB0030701 (8-Desoxygartanin)

Structure for HMDB0030701 (8-Desoxygartanin)

3D Structure for HMDB0030701 (8-Desoxygartanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra