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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:13:35 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036984

Secondary Accession Numbers

HMDB36984

Metabolite Identification

Common Name

Garcimangosone C

Description

Garcimangosone C belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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. Garcimangosone C has been detected, but not quantified in, fruits. This could make garcimangosone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Garcimangosone C.

Structure

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


  Mrv0541 05061309302D          

 30 33  0  0  0  0            999 V2000
    8.7989    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

HMDB0036984
     RDKit          3D
Garcimangosone C
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.4971    1.3963    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    1.1136    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772    0.6608   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.2523   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.6881    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.6449    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.6434   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.9923   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.5827   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.2608   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.1721   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.9421   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.9652   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -4.2298   -1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -2.6846   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -1.4290   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -0.4286   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6565   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.3233   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.4723    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.0291   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.9791    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    2.2611    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    0.9556    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.1428   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    1.5074   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -0.0654    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    0.2036   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.4152    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -1.1871   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    2.3345    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    0.5254    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    1.5474    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886    1.0754    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    0.9649   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.4471    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.0307   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.8703    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    2.6482   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -1.9559   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -2.6079   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.3882   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -3.4445   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.7166    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.2140    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.7014   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.9788    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.7870   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238   -0.7318   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    0.7360    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.8153   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.5495    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -1.0046    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.8912    1.9173 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 22  6  1  0
 21 10  1  0
 18 12  1  0
 30 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END


  Mrv0541 05061309302D          

 30 33  0  0  0  0            999 V2000
    8.7989    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036984

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3

> <INCHI_KEY>
VPNBQMUAQMFCCW-UHFFFAOYSA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.4325

> <EXACT_MASS>
412.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18702241675633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.3765452463333325

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.231068133917626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.336747871715093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3390264587720626

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
111.79409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036984
     RDKit          3D
Garcimangosone C
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.4971    1.3963    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    1.1136    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772    0.6608   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.2523   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.6881    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.6449    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.6434   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.9923   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.5827   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.2608   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.1721   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.9421   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.9652   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -4.2298   -1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -2.6846   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -1.4290   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -0.4286   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6565   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.3233   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.4723    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.0291   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.9791    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    2.2611    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    0.9556    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.1428   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    1.5074   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -0.0654    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    0.2036   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.4152    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -1.1871   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    2.3345    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    0.5254    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    1.5474    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886    1.0754    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    0.9649   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.4471    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.0307   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.8703    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    2.6482   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -1.9559   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -2.6079   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.3882   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -3.4445   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.7166    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.2140    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.7014   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.9788    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.7870   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238   -0.7318   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    0.7360    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.8153   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.5495    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -1.0046    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.8912    1.9173 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 22  6  1  0
 21 10  1  0
 18 12  1  0
 30 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  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      16.425   7.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.441   5.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.851   4.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.477   2.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.920   5.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.408   5.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.343   4.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.896   1.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.343   0.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.929   6.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.400   4.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.847   2.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.904   2.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.855  -0.121   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.839   1.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.384   1.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.831   4.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.359   2.498   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.880   3.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.888   4.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.367   3.662   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.822   3.371   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.416   2.498   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.359  -1.577   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.327   5.990   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.384   5.990   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.863   5.117   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.375   0.752   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.327   1.916   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7   12   17                                                       
CONECT    8   13   16                                                       
CONECT    9   14   15                                                       
CONECT   10    1    2    5                                                  
CONECT   11    6   13   20                                                  
CONECT   12    7   15   18                                                  
CONECT   13    8   11   24                                                  
CONECT   14    9   22   25                                                  
CONECT   15    9   12   30                                                  
CONECT   16    8   19   29                                                  
CONECT   17    7   23   26                                                  
CONECT   18   12   21   22                                                  
CONECT   19   16   20   21                                                  
CONECT   20   11   19   27                                                  
CONECT   21   18   19   28                                                  
CONECT   22   14   18   29                                                  
CONECT   23    3    4   17   30                                             
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   16   22                                                       
CONECT   30   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0036984
HETATM    1  C1  UNL     1       6.497   1.396   2.052  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.514   1.114   0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.777   0.661  -0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.436   1.252  -0.147  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.105   1.688   0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.075   0.645   0.029  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.370  -0.643  -0.325  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.713  -0.992  -0.411  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.400  -1.583  -0.592  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.061  -1.261  -0.514  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.151  -2.172  -0.774  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.147  -1.942  -0.723  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.029  -2.965  -1.014  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.592  -4.230  -1.360  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.362  -2.685  -0.947  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.834  -1.429  -0.605  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.937  -0.429  -0.321  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.557  -0.657  -0.371  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.640   0.323  -0.090  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.992   1.472   0.228  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.729   0.029  -0.159  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.704   0.979   0.111  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.431   2.261   0.464  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.327   0.956   0.036  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.813   1.143  -0.113  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.094   1.507  -1.429  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.636  -0.065   0.196  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.077   0.204  -0.240  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.585  -0.415   1.655  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.196  -1.187  -0.547  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.954   2.335   2.303  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.121   0.525   2.602  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.555   1.547   2.390  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.689   1.075   0.492  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.772   0.965  -1.089  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.846  -0.447   0.051  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.520   1.031  -1.211  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.181   1.870   1.422  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.768   2.648  -0.126  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.966  -1.956  -0.676  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.650  -2.608  -0.875  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.592  -4.388  -1.397  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.127  -3.445  -1.164  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.610   2.717   0.585  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.052   1.214   1.092  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.892   1.701  -0.703  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.191   1.979   0.521  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.870   0.787  -2.069  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.624  -0.732  -0.433  1.00  0.00           H  
HETATM   50  H20 UNL     1      -7.617   0.736   0.553  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.104   0.815  -1.165  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.613   0.549   2.244  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.457  -1.005   2.012  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.635  -0.891   1.917  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   40
CONECT    9   10   10   41
CONECT   10   11   21
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   16   43
CONECT   16   17   30
CONECT   17   18   18   24
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   44
CONECT   24   25   45   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   29   30
CONECT   28   49   50   51
CONECT   29   52   53   54
END

HMDB0036984
     RDKit          3D
Garcimangosone C
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.4971    1.3963    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    1.1136    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772    0.6608   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.2523   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.6881    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.6449    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.6434   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.9923   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.5827   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.2608   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.1721   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.9421   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.9652   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -4.2298   -1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -2.6846   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -1.4290   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -0.4286   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6565   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.3233   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.4723    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.0291   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.9791    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    2.2611    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    0.9556    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.1428   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    1.5074   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -0.0654    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    0.2036   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.4152    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -1.1871   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    2.3345    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    0.5254    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    1.5474    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886    1.0754    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    0.9649   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.4471    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.0307   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.8703    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    2.6482   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -1.9559   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -2.6079   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.3882   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -3.4445   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.7166    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.2140    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.7014   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.9788    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.7870   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238   -0.7318   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    0.7360    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.8153   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.5495    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -1.0046    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.8912    1.9173 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 22  6  1  0
 21 10  1  0
 18 12  1  0
 30 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Garcimangosone C	MeSH

Chemical Formula

C₂₃H₂₄O₇

Average Molecular Weight

412.4325

Monoisotopic Molecular Weight

412.152203122

IUPAC Name

3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

Traditional Name

3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O

InChI Identifier

InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3

InChI Key

VPNBQMUAQMFCCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Pyranoxanthone
2,2-dimethyl-1-benzopyran
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036984)

Cellular substructure

Membrane (HMDB: HMDB0036984)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036984)

Source

Exogenous

Food

Food (HMDB: HMDB0036984)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036984)

Not Available

Nutrient (HMDB: HMDB0036984)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	260 - 262 °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	0.021 g/L	ALOGPS
logP	3.48	ALOGPS
logP	4.38	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.79 m³·mol⁻¹	ChemAxon
Polarizability	44.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.725	31661259
DarkChem	[M-H]-	193.029	31661259
DeepCCS	[M+H]+	202.018	30932474
DeepCCS	[M-H]-	199.643	30932474
DeepCCS	[M-2H]-	233.317	30932474
DeepCCS	[M+Na]+	208.41	30932474
AllCCS	[M+H]+	199.4	32859911
AllCCS	[M+H-H2O]+	196.7	32859911
AllCCS	[M+NH4]+	201.8	32859911
AllCCS	[M+Na]+	202.5	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	202.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garcimangosone C	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O	5258.6	Standard polar	33892256
Garcimangosone C	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O	3559.4	Standard non polar	33892256
Garcimangosone C	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O	3858.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garcimangosone C,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3541.8	Semi standard non polar	33892256
Garcimangosone C,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O	3586.4	Semi standard non polar	33892256
Garcimangosone C,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O	3593.4	Semi standard non polar	33892256
Garcimangosone C,1TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O	3582.8	Semi standard non polar	33892256
Garcimangosone C,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3471.8	Semi standard non polar	33892256
Garcimangosone C,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3457.4	Semi standard non polar	33892256
Garcimangosone C,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3443.5	Semi standard non polar	33892256
Garcimangosone C,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O	3474.8	Semi standard non polar	33892256
Garcimangosone C,2TMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O	3492.5	Semi standard non polar	33892256
Garcimangosone C,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O	3507.1	Semi standard non polar	33892256
Garcimangosone C,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3433.5	Semi standard non polar	33892256
Garcimangosone C,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3381.4	Semi standard non polar	33892256
Garcimangosone C,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3377.5	Semi standard non polar	33892256
Garcimangosone C,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O	3416.2	Semi standard non polar	33892256
Garcimangosone C,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C	3393.7	Semi standard non polar	33892256
Garcimangosone C,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3751.9	Semi standard non polar	33892256
Garcimangosone C,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O	3828.2	Semi standard non polar	33892256
Garcimangosone C,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O	3814.4	Semi standard non polar	33892256
Garcimangosone C,1TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O	3791.5	Semi standard non polar	33892256
Garcimangosone C,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3912.2	Semi standard non polar	33892256
Garcimangosone C,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3876.8	Semi standard non polar	33892256
Garcimangosone C,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3886.0	Semi standard non polar	33892256
Garcimangosone C,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O	3935.0	Semi standard non polar	33892256
Garcimangosone C,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O	3983.4	Semi standard non polar	33892256
Garcimangosone C,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O	3945.9	Semi standard non polar	33892256
Garcimangosone C,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4018.9	Semi standard non polar	33892256
Garcimangosone C,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4004.2	Semi standard non polar	33892256
Garcimangosone C,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3993.1	Semi standard non polar	33892256
Garcimangosone C,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O	4086.0	Semi standard non polar	33892256
Garcimangosone C,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C)(C)C(O[Si](C)(C)C(C)(C)C)CC4=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4151.0	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 - Garcimangosone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-1009000000-ce91ca38fd1310a11568	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone C GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2000049000-3809a426ec240a7ae8b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone C 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 - Garcimangosone C 10V, Positive-QTOF	splash10-03di-0009400000-63bfe3e22387e2fd73b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 20V, Positive-QTOF	splash10-00ko-2019000000-b9453d4c90350f5cfd17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 40V, Positive-QTOF	splash10-06di-9448000000-bbf46925cf18a0e9f927	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 10V, Negative-QTOF	splash10-03di-0003900000-6cdc1a3b74ba23c80935	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 20V, Negative-QTOF	splash10-022i-8109400000-c077fe8ab8038c71ac65	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 40V, Negative-QTOF	splash10-00b9-4419000000-246a7540f8f2d41ddcee	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 10V, Positive-QTOF	splash10-0a4i-0009100000-d6f5a0a8d0923da52a73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 20V, Positive-QTOF	splash10-052r-0019100000-7b8e4a8611dbe7d6d0fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 40V, Positive-QTOF	splash10-000i-0019000000-d6772860ea5da2ec191f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 10V, Negative-QTOF	splash10-03di-0000900000-1e30d8e7b127651fe705	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 20V, Negative-QTOF	splash10-03di-0005900000-8b718596c8d2e6c09fd8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone C 40V, Negative-QTOF	splash10-001l-3449000000-8a4936787b39219eb0be	2021-09-24	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

FDB015956

KNApSAcK ID

C00045961

Chemspider ID

9091883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10916629

PDB ID

Not Available

ChEBI ID

169234

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 Garcimangosone C (HMDB0036984)

MOL for HMDB0036984 (Garcimangosone C)

3D MOL for HMDB0036984 (Garcimangosone C)

3D SDF for HMDB0036984 (Garcimangosone C)

3D-SDF for HMDB0036984 (Garcimangosone C)

PDB for HMDB0036984 (Garcimangosone C)

3D PDB for HMDB0036984 (Garcimangosone C)

SMILES for HMDB0036984 (Garcimangosone C)

INCHI for HMDB0036984 (Garcimangosone C)

Structure for HMDB0036984 (Garcimangosone C)

3D Structure for HMDB0036984 (Garcimangosone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra