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Showing metabocard for Guavin C (HMDB0039435)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:53:54 UTC
Update Date2022-03-07 02:56:12 UTC
HMDB IDHMDB0039435
Secondary Accession Numbers
  • HMDB39435
Metabolite Identification
Common NameGuavin C
DescriptionGuavin C belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Guavin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, guavin C has been detected, but not quantified in, fruits and guava. This could make guavin C a potential biomarker for the consumption of these foods.
Structure
Data?1563863375
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039435 (Guavin C)


  Mrv0541 09121200532D          

 81 91  0  0  0  0            999 V2000
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   -0.9283   -0.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2578    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -1.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9283   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0039435 (Guavin C)

HMDB0039435
     RDKit          3D
Guavin C
119129  0  0  0  0  0  0  0  0999 V2000
    4.0527   -0.1770    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -0.9580    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.5871    1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.9939   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.6133   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -2.2981   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.4071   -2.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385   -1.4883   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -1.7910   -3.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -1.2527   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -2.4578   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -2.5396    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1648   -1.4535    2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9952    1.2949   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.8235   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    3.2501   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    4.0817   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7018   -2.3554    2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -3.9574    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -4.5441    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -5.6050    2.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -4.0784    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -3.0248   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.5947   -1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -2.9226   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0965   -1.8910   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -1.4520   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9203   -0.4706   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7581   -0.0940   -3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039435 (Guavin C)


  Mrv0541 09121200532D          

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M  END
> <DATABASE_ID>
HMDB0039435

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=C3C4C5=C(C(C1OC5=O)C1=C(O)C=C(O)C5=C1OC(C(O)C5)C1=CC(O)=C(O)C(O)=C1)C(=O)C(O)(O)C4(O)OC3=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(27)81-51(32,74)50(72,73)45(30)67/h2-3,5-8,23-24,29,32,39,41,43-44,53-66,72-74H,4,9H2,1H3

> <INCHI_KEY>
WHRSRDKZTDJREL-UHFFFAOYSA-N

> <FORMULA>
C51H38O30

> <MOLECULAR_WEIGHT>
1130.8294

> <EXACT_MASS>
1130.144789876

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
98.7261564958945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-{3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.8894691179999996

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.03511606311954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.465272319386979

> <JCHEM_PKA_STRONGEST_BASIC>
-5.552296285081902

> <JCHEM_POLAR_SURFACE_AREA>
510.9400000000002

> <JCHEM_REFRACTIVITY>
257.24570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-{3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039435 (Guavin C)

HMDB0039435
     RDKit          3D
Guavin C
119129  0  0  0  0  0  0  0  0999 V2000
    4.0527   -0.1770    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -0.9580    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.5871    1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.9939   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.6133   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -2.2981   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.4071   -2.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385   -1.4883   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -1.7910   -3.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -1.2527   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -2.4578   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -2.5396    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -3.7231    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052   -1.4070    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.4535    2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.2244    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.9373    1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.1112   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.2949   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.8235   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    3.2501   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    4.0817   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    5.4665   -1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    3.5181   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581    4.3558   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    2.1518   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    1.7712   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2136   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.5314   -3.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.4859   -1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.4040   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.0216   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.2942   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    2.5701   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.2484   -1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    3.3698    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    4.4008    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    5.2108    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    6.2298    2.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    4.9990    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    5.7845    3.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    3.9844    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    3.2132    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    2.3454    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.1052   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.1064    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.5441    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    0.2983    2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.3301    2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    1.9642    3.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.4015    2.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    2.2198    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    1.9481    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    3.5734    1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -1.2027   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -2.3937    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -2.9298    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.3554    2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -3.9574    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -4.5441    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -5.6050    2.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -4.0784    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -3.0248   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.5947   -1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -2.9226   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0965   -1.8910   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -1.4520   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9203   -0.4706   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7581   -0.0940   -3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0123    0.1310   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9546    1.1326   -0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -0.2876   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2773    0.3374    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -1.2797   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -4.3178   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476   -4.5512   -1.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -4.7068   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.9885   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0561    0.9033   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.8330   -2.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    0.3339    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.7548    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.6592    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -2.1589   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -3.2509   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -2.5023   -2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -3.3824   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3292   -0.7192    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    0.9040    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    3.7414   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    6.0115   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    3.9783   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    1.4743   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.8529   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6884    6.3663    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039435 (Guavin C)

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0      -3.850   2.647   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.599   2.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.733  -1.395   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.733  -0.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.481  -0.144   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.481   1.107   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.481   2.647   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.674   2.647   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.813  -3.417   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.332  -2.262   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.272  -0.433   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.272  -1.684   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.733  -3.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.733  -4.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.406  -5.631   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.235   5.535   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.695   5.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.925   3.802   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.925   8.326   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.161   2.647   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.161   1.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.813   0.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.813  -1.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.161  -1.877   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.161  -3.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.412  -4.765   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.760  -3.995   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.760   1.107   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.412   0.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.412  -1.203   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.760  -1.973   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.161  -8.519   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.161  -6.979   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.813  -6.209   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.813  -4.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.369  -4.668   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.272  -5.727   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.412  -6.209   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.663  -6.883   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.813  -0.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.064   0.529   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.412  -0.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.412  -1.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.161  -2.551   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.813  -1.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.465  -2.551   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.925  -1.684   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.021   4.187   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.481   4.187   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.289   5.535   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.829   5.535   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.599   4.187   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.139   4.187   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.909   5.535   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.449   5.535   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.064   6.594   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.064   5.054   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.412   4.283   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.412   2.743   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.064   1.973   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.813   2.743   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.813   4.283   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.272   4.283   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.412  -4.861   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.161  -4.091   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.813  -4.861   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.465  -4.091   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.214  -4.861   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.760   0.529   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.909   8.134   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.139   6.786   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.599   6.786   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.059   7.941   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       0.481   6.883   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.481   8.519   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.760   5.054   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       0.481  -6.305   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.481  -4.765   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       0.481  -3.224   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       3.465   7.364   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.866  -4.765   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13   12   14   79                                                  
CONECT   14   13   15                                                       
CONECT   15   14   36                                                       
CONECT   16   17                                                            
CONECT   17   16   18   48                                                  
CONECT   18   17   19   74   80                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   10   22   24                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   21   28   30                                                  
CONECT   30   24   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   25   34   36                                                  
CONECT   36   15   35   37                                                  
CONECT   37   36                                                            
CONECT   38   26   33   39                                                  
CONECT   39   38                                                            
CONECT   40   41   45                                                       
CONECT   41   40   42   60                                                  
CONECT   42   41   43   69                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   65                                                  
CONECT   45   40   44   46                                                  
CONECT   46   45   47   67                                                  
CONECT   47    5   46   48                                                  
CONECT   48   17   47   49                                                  
CONECT   49    7   48   50                                                  
CONECT   50   49   51   74                                                  
CONECT   51   50   52   72                                                  
CONECT   52    2   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   71                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   56   58   62                                                  
CONECT   58   57   59   76                                                  
CONECT   59   58   60                                                       
CONECT   60   41   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   65                                                            
CONECT   65   44   64   66                                                  
CONECT   66   65   67                                                       
CONECT   67   46   66   68                                                  
CONECT   68   67                                                            
CONECT   69   42                                                            
CONECT   70   71                                                            
CONECT   71   54   70   72                                                  
CONECT   72   51   71   73                                                  
CONECT   73   72   74                                                       
CONECT   74   18   50   73   75                                             
CONECT   75   74                                                            
CONECT   76   58                                                            
CONECT   77   78                                                            
CONECT   78   77   79   81                                                  
CONECT   79   13   78                                                       
CONECT   80   18                                                            
CONECT   81   78                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  182    0
END
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3D PDB for HMDB0039435 (Guavin C)

COMPND    HMDB0039435
HETATM    1  C1  UNL     1       4.053  -0.177   2.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.069  -0.958   1.350  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.162  -1.587   1.931  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.137  -0.994  -0.008  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.321  -1.613  -0.934  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.032  -2.298  -2.089  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.926  -1.407  -2.734  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.339  -1.488  -2.651  1.00  0.00           C  
HETATM    9  O4  UNL     1       6.003  -1.791  -3.676  1.00  0.00           O  
HETATM   10  C6  UNL     1       6.146  -1.253  -1.438  1.00  0.00           C  
HETATM   11  C7  UNL     1       6.715  -2.458  -0.934  1.00  0.00           C  
HETATM   12  C8  UNL     1       7.375  -2.540   0.253  1.00  0.00           C  
HETATM   13  O5  UNL     1       7.919  -3.723   0.722  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.505  -1.407   1.014  1.00  0.00           C  
HETATM   15  O6  UNL     1       8.165  -1.453   2.226  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.961  -0.224   0.532  1.00  0.00           C  
HETATM   17  O7  UNL     1       7.066   0.937   1.313  1.00  0.00           O  
HETATM   18  C11 UNL     1       6.279  -0.111  -0.701  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.995   1.295  -1.124  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.840   1.823  -1.631  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.824   3.250  -1.825  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.853   4.082  -1.548  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.738   5.467  -1.765  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.988   3.518  -1.057  1.00  0.00           C  
HETATM   25  O9  UNL     1       8.058   4.356  -0.773  1.00  0.00           O  
HETATM   26  C17 UNL     1       7.119   2.152  -0.831  1.00  0.00           C  
HETATM   27  O10 UNL     1       8.313   1.771  -0.375  1.00  0.00           O  
HETATM   28  C18 UNL     1       3.618   1.214  -2.158  1.00  0.00           C  
HETATM   29  O11 UNL     1       3.555   1.531  -3.469  1.00  0.00           O  
HETATM   30  O12 UNL     1       2.620   0.486  -1.727  1.00  0.00           O  
HETATM   31  C19 UNL     1       1.640  -0.404  -1.763  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.424   0.022  -0.923  1.00  0.00           C  
HETATM   33  O13 UNL     1       0.101   1.294  -1.336  1.00  0.00           O  
HETATM   34  C21 UNL     1       0.278   2.570  -0.965  1.00  0.00           C  
HETATM   35  O14 UNL     1       1.164   3.248  -1.633  1.00  0.00           O  
HETATM   36  C22 UNL     1      -0.354   3.370   0.082  1.00  0.00           C  
HETATM   37  C23 UNL     1       0.425   4.401   0.645  1.00  0.00           C  
HETATM   38  C24 UNL     1      -0.042   5.211   1.674  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.763   6.230   2.198  1.00  0.00           O  
HETATM   40  C25 UNL     1      -1.303   4.999   2.164  1.00  0.00           C  
HETATM   41  O16 UNL     1      -1.807   5.784   3.194  1.00  0.00           O  
HETATM   42  C26 UNL     1      -2.074   3.984   1.614  1.00  0.00           C  
HETATM   43  C27 UNL     1      -1.586   3.213   0.596  1.00  0.00           C  
HETATM   44  C28 UNL     1      -2.702   2.345   0.208  1.00  0.00           C  
HETATM   45  C29 UNL     1      -2.228   1.105  -0.373  1.00  0.00           C  
HETATM   46  C30 UNL     1      -1.831   0.106   0.488  1.00  0.00           C  
HETATM   47  C31 UNL     1      -1.653   0.544   1.834  1.00  0.00           C  
HETATM   48  O17 UNL     1      -0.601   0.298   2.485  1.00  0.00           O  
HETATM   49  C32 UNL     1      -2.777   1.330   2.478  1.00  0.00           C  
HETATM   50  O18 UNL     1      -2.281   1.964   3.610  1.00  0.00           O  
HETATM   51  O19 UNL     1      -3.721   0.402   2.951  1.00  0.00           O  
HETATM   52  C33 UNL     1      -3.445   2.220   1.493  1.00  0.00           C  
HETATM   53  O20 UNL     1      -4.772   1.948   1.293  1.00  0.00           O  
HETATM   54  O21 UNL     1      -3.365   3.573   1.953  1.00  0.00           O  
HETATM   55  C34 UNL     1      -1.651  -1.203  -0.148  1.00  0.00           C  
HETATM   56  C35 UNL     1      -2.199  -2.394   0.377  1.00  0.00           C  
HETATM   57  C36 UNL     1      -1.810  -2.930   1.623  1.00  0.00           C  
HETATM   58  O22 UNL     1      -0.702  -2.355   2.248  1.00  0.00           O  
HETATM   59  C37 UNL     1      -2.469  -3.957   2.182  1.00  0.00           C  
HETATM   60  C38 UNL     1      -3.533  -4.544   1.602  1.00  0.00           C  
HETATM   61  O23 UNL     1      -4.242  -5.605   2.148  1.00  0.00           O  
HETATM   62  C39 UNL     1      -4.001  -4.078   0.344  1.00  0.00           C  
HETATM   63  C40 UNL     1      -3.314  -3.025  -0.214  1.00  0.00           C  
HETATM   64  O24 UNL     1      -3.802  -2.595  -1.447  1.00  0.00           O  
HETATM   65  C41 UNL     1      -5.076  -2.923  -1.964  1.00  0.00           C  
HETATM   66  C42 UNL     1      -6.096  -1.891  -1.720  1.00  0.00           C  
HETATM   67  C43 UNL     1      -6.975  -1.452  -2.686  1.00  0.00           C  
HETATM   68  C44 UNL     1      -7.920  -0.471  -2.479  1.00  0.00           C  
HETATM   69  O25 UNL     1      -8.758  -0.094  -3.494  1.00  0.00           O  
HETATM   70  C45 UNL     1      -8.012   0.131  -1.225  1.00  0.00           C  
HETATM   71  O26 UNL     1      -8.955   1.133  -0.980  1.00  0.00           O  
HETATM   72  C46 UNL     1      -7.152  -0.288  -0.248  1.00  0.00           C  
HETATM   73  O27 UNL     1      -7.277   0.337   1.000  1.00  0.00           O  
HETATM   74  C47 UNL     1      -6.210  -1.280  -0.485  1.00  0.00           C  
HETATM   75  C48 UNL     1      -5.485  -4.318  -1.616  1.00  0.00           C  
HETATM   76  O28 UNL     1      -6.848  -4.551  -1.933  1.00  0.00           O  
HETATM   77  C49 UNL     1      -5.192  -4.707  -0.220  1.00  0.00           C  
HETATM   78  C50 UNL     1      -0.745  -0.989  -1.281  1.00  0.00           C  
HETATM   79  O29 UNL     1      -1.493  -0.270  -2.277  1.00  0.00           O  
HETATM   80  C51 UNL     1      -2.056   0.903  -1.805  1.00  0.00           C  
HETATM   81  O30 UNL     1      -2.436   1.833  -2.568  1.00  0.00           O  
HETATM   82  H1  UNL     1       3.521   0.334   2.999  1.00  0.00           H  
HETATM   83  H2  UNL     1       4.906  -0.755   2.480  1.00  0.00           H  
HETATM   84  H3  UNL     1       4.393   0.659   1.497  1.00  0.00           H  
HETATM   85  H4  UNL     1       1.511  -2.159  -0.493  1.00  0.00           H  
HETATM   86  H5  UNL     1       3.395  -3.251  -1.771  1.00  0.00           H  
HETATM   87  H6  UNL     1       2.220  -2.502  -2.861  1.00  0.00           H  
HETATM   88  H7  UNL     1       6.668  -3.382  -1.542  1.00  0.00           H  
HETATM   89  H8  UNL     1       7.813  -4.547   0.162  1.00  0.00           H  
HETATM   90  H9  UNL     1       8.329  -0.719   2.853  1.00  0.00           H  
HETATM   91  H10 UNL     1       7.520   0.904   2.201  1.00  0.00           H  
HETATM   92  H11 UNL     1       3.924   3.741  -2.233  1.00  0.00           H  
HETATM   93  H12 UNL     1       6.576   6.012  -1.504  1.00  0.00           H  
HETATM   94  H13 UNL     1       8.912   3.978  -0.410  1.00  0.00           H  
HETATM   95  H14 UNL     1       9.099   1.474  -0.069  1.00  0.00           H  
HETATM   96  H15 UNL     1       1.214  -0.853  -2.658  1.00  0.00           H  
HETATM   97  H16 UNL     1       0.689  -0.032   0.110  1.00  0.00           H  
HETATM   98  H17 UNL     1       1.424   4.610   0.296  1.00  0.00           H  
HETATM   99  H18 UNL     1       1.688   6.366   1.813  1.00  0.00           H  
HETATM  100  H19 UNL     1      -1.347   6.533   3.643  1.00  0.00           H  
HETATM  101  H20 UNL     1      -3.397   2.842  -0.515  1.00  0.00           H  
HETATM  102  H21 UNL     1      -2.656   2.854   3.673  1.00  0.00           H  
HETATM  103  H22 UNL     1      -4.288   0.132   2.155  1.00  0.00           H  
HETATM  104  H23 UNL     1      -5.110   2.560   0.570  1.00  0.00           H  
HETATM  105  H24 UNL     1      -2.722  -0.971  -0.887  1.00  0.00           H  
HETATM  106  H25 UNL     1      -0.327  -2.683   3.140  1.00  0.00           H  
HETATM  107  H26 UNL     1      -2.117  -4.332   3.150  1.00  0.00           H  
HETATM  108  H27 UNL     1      -4.013  -6.024   3.035  1.00  0.00           H  
HETATM  109  H28 UNL     1      -4.943  -2.931  -3.098  1.00  0.00           H  
HETATM  110  H29 UNL     1      -6.913  -1.931  -3.682  1.00  0.00           H  
HETATM  111  H30 UNL     1      -9.480   0.619  -3.425  1.00  0.00           H  
HETATM  112  H31 UNL     1      -8.979   1.548  -0.058  1.00  0.00           H  
HETATM  113  H32 UNL     1      -6.682   0.077   1.766  1.00  0.00           H  
HETATM  114  H33 UNL     1      -5.552  -1.567   0.305  1.00  0.00           H  
HETATM  115  H34 UNL     1      -4.951  -5.048  -2.291  1.00  0.00           H  
HETATM  116  H35 UNL     1      -7.463  -4.051  -1.320  1.00  0.00           H  
HETATM  117  H36 UNL     1      -6.033  -4.460   0.494  1.00  0.00           H  
HETATM  118  H37 UNL     1      -5.061  -5.816  -0.181  1.00  0.00           H  
HETATM  119  H38 UNL     1      -0.304  -1.806  -1.806  1.00  0.00           H  
CONECT    1    2   82   83   84
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   85
CONECT    6    7   86   87
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   88
CONECT   12   13   14   14
CONECT   13   89
CONECT   14   15   16
CONECT   15   90
CONECT   16   17   18   18
CONECT   17   91
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   28
CONECT   21   22   22   92
CONECT   22   23   24
CONECT   23   93
CONECT   24   25   26   26
CONECT   25   94
CONECT   26   27
CONECT   27   95
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   96
CONECT   32   33   78   97
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   43
CONECT   37   38   98
CONECT   38   39   40   40
CONECT   39   99
CONECT   40   41   42
CONECT   41  100
CONECT   42   43   43   54
CONECT   43   44
CONECT   44   45   52  101
CONECT   45   46   46   80
CONECT   46   47   55
CONECT   47   48   48   49
CONECT   49   50   51   52
CONECT   50  102
CONECT   51  103
CONECT   52   53   54
CONECT   53  104
CONECT   55   56   78  105
CONECT   56   57   57   63
CONECT   57   58   59
CONECT   58  106
CONECT   59   60   60  107
CONECT   60   61   62
CONECT   61  108
CONECT   62   63   63   77
CONECT   63   64
CONECT   64   65
CONECT   65   66   75  109
CONECT   66   67   67   74
CONECT   67   68  110
CONECT   68   69   70   70
CONECT   69  111
CONECT   70   71   72
CONECT   71  112
CONECT   72   73   74   74
CONECT   73  113
CONECT   74  114
CONECT   75   76   77  115
CONECT   76  116
CONECT   77  117  118
CONECT   78   79  119
CONECT   79   80
CONECT   80   81   81
END
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SMILES for HMDB0039435 (Guavin C)

CC(=O)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=C3C4C5=C(C(C1OC5=O)C1=C(O)C=C(O)C5=C1OC(C(O)C5)C1=CC(O)=C(O)C(O)=C1)C(=O)C(O)(O)C4(O)OC3=C(O)C(O)=C2
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INCHI for HMDB0039435 (Guavin C)

InChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(27)81-51(32,74)50(72,73)45(30)67/h2-3,5-8,23-24,29,32,39,41,43-44,53-66,72-74H,4,9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-10-{3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl}-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetic acidGenerator
Chemical FormulaC51H38O30
Average Molecular Weight1130.8294
Monoisotopic Molecular Weight1130.144789876
IUPAC Name3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-{3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate
Traditional Name3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-{3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate
CAS Registry Number105581-31-5
SMILES
CC(=O)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=C3C4C5=C(C(C1OC5=O)C1=C(O)C=C(O)C5=C1OC(C(O)C5)C1=CC(O)=C(O)C(O)=C1)C(=O)C(O)(O)C4(O)OC3=C(O)C(O)=C2
InChI Identifier
InChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(27)81-51(32,74)50(72,73)45(30)67/h2-3,5-8,23-24,29,32,39,41,43-44,53-66,72-74H,4,9H2,1H3
InChI KeyWHRSRDKZTDJREL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.95 g/LALOGPS
logP2.7ALOGPS
logP1.89ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.47ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area510.94 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity257.25 m³·mol⁻¹ChemAxon
Polarizability98.73 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+313.85630932474
DeepCCS[M-H]-312.13330932474
DeepCCS[M-2H]-346.16530932474
DeepCCS[M+Na]+320.18630932474
AllCCS[M+H]+297.532859911
AllCCS[M+H-H2O]+298.232859911
AllCCS[M+NH4]+296.832859911
AllCCS[M+Na]+296.632859911
AllCCS[M-H]-297.332859911
AllCCS[M+Na-2H]-302.632859911
AllCCS[M+HCOO]-308.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 10V, Positive-QTOFsplash10-03e9-7900000004-d76a9776e2e97ba2a9b12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 20V, Positive-QTOFsplash10-0ir0-6900000008-888933c04ee8dcc081f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 40V, Positive-QTOFsplash10-03di-9502250013-eb6c627263e3f11c11a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 10V, Negative-QTOFsplash10-05p9-9400102000-01d31cd98fe4e80e5f782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 20V, Negative-QTOFsplash10-0a4i-9401000000-167df50f35b105e84cd52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 40V, Negative-QTOFsplash10-0a4i-9000000000-3b8b7b3a0168504cc14b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 10V, Positive-QTOFsplash10-0089-7900000001-b575c04bcfeea017997d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 20V, Positive-QTOFsplash10-008i-8900000006-7dbc0991633ca07aad222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 40V, Positive-QTOFsplash10-0081-9800056000-4dc34da4cb94e5c89bca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 10V, Negative-QTOFsplash10-004i-1900000000-a6c4c6ebea2bd801be2d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 20V, Negative-QTOFsplash10-06vi-9801001000-6e0f6942651a01bbefd52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin C 40V, Negative-QTOFsplash10-0ar3-9205002000-69ef67eed4b87592113f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019031
KNApSAcK IDC00009365
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752645
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .