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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:35:03 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039204

Secondary Accession Numbers

HMDB39204

Metabolite Identification

Common Name

Punicacortein D

Description

Punicacortein C is found in fruits. Punicacortein C is a constituent of Punica granatum (pomegranate).

Structure

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


  Mrv0541 02241219282D          

 78 88  0  0  0  0            999 V2000
    1.2916   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8585    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8585    2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8585    5.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4238    1.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4264   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -2.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5708   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7595    1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    3.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7142   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1121   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641   -4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -5.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8416   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 76  1  0  0  0  0
  2  3  1  0  0  0  0
  2 74  1  0  0  0  0
  3 64  1  0  0  0  0
  3 78  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 53  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  2  0  0  0  0
 18 19  1  0  0  0  0
 18 45  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
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 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 51  1  0  0  0  0
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 72 76  1  0  0  0  0
 72 77  2  0  0  0  0
 73 75  2  0  0  0  0
 73 74  1  0  0  0  0
M  END

HMDB0039204
     RDKit          3D
Punicacortein D
106116  0  0  0  0  0  0  0  0999 V2000
   -3.0216    0.9822   -2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.1846   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.3495   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.7844    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.1241    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -1.1928    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -2.4018    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -2.5416    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -3.7837    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -4.6445    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -5.9800    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -6.8291    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -6.4082   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -7.7132   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -5.5557   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -5.9507   -1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -4.2432   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -3.2966   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -3.2754   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.3307   -2.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.2856   -2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.2890   -3.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2979   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -0.3013   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.7053   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    1.6212   -2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.9034   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.9406    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.9062    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    2.9298    2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    0.8224    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    0.8017    3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.1792    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.1763    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -2.1453    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -3.0682    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -2.3144    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -1.2688   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.1829    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    3.3706    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    4.1939   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    5.5029   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    6.0524   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516    7.3871   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    5.2773    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    5.7416    0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    3.9638    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    3.0976    1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    3.6513   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    4.3645   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.6004   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    2.0740    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    0.8694   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.5100   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.9960    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.4417    1.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -0.8759    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -2.0125    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    0.1835    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    0.2262    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    1.2584    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815    1.2725   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    2.3159    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    3.3715    1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    2.2774    2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    3.3022    2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    1.2615    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    1.5532    2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    0.8195    3.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762   -0.5726   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.5606   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -1.3735   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827   -2.1224   -3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -2.9205   -4.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -2.0890   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241219282D          

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M  END
> <DATABASE_ID>
HMDB0039204

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2

> <INCHI_KEY>
FESAEKUFXJFTFG-UHFFFAOYSA-N

> <FORMULA>
C48H28O30

> <MOLECULAR_WEIGHT>
1084.7179

> <EXACT_MASS>
1084.066539556

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
95.36849362308841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.9572521133333334

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.7941849668774905

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.117476566084966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8154709394293365

> <JCHEM_POLAR_SURFACE_AREA>
521.94

> <JCHEM_REFRACTIVITY>
247.52940000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039204
     RDKit          3D
Punicacortein D
106116  0  0  0  0  0  0  0  0999 V2000
   -3.0216    0.9822   -2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.1846   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.3495   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.7844    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.1241    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -1.1928    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -2.4018    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -2.5416    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0785   -4.6445    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -5.9800    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -6.8291    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3111   -7.7132   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6189    1.2584    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.411  -2.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.951  -2.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.285  -1.302   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.951   0.591   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.411   0.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.641  -0.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.411   2.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.925   1.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.925  -0.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.593  -0.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.264  -0.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.264   1.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.593   2.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.937   2.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.937   3.666   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.264   4.431   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.593   3.666   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.932  -0.943   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.603  -0.173   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.603   1.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.273   2.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.273   3.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.603   4.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.603   5.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.268   6.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.268   8.286   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.603   9.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.937   8.286   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.937   6.746   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.603  10.596   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.272   9.056   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.477   6.746   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.264   5.971   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.258   2.136   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.260  -0.943   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.593  -2.483   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.928  -3.255   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.928  -4.798   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.593  -5.568   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.262  -4.798   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.262  -3.255   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.263  -2.486   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.263  -5.568   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.593  -7.108   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.932  -2.483   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.061   1.364   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.418   3.671   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.066   5.976   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.401   6.746   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.745   2.901   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.721  -3.255   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.003  -4.539   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.307  -1.510   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.103  -7.924   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.643  -7.924   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.333  -6.589   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.209  -6.589   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.981  -7.924   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.209  -9.261   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.333  -9.261   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.413  -9.258   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.953  -9.258   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.723  -7.924   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.953  -6.592   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.413  -6.592   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.521  -7.924   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.979 -10.596   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.103 -10.593   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.643 -10.593   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.723 -10.593   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.263  -7.924   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.103  -5.255   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.413  -5.052   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       4.721  -3.407   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       3.078  -4.282   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.641  -3.407   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.438  -6.024   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       6.774  -0.904   0.000  0.00  0.00           O+0
CONECT    1    2    6   76                                                  
CONECT    2    1    3   74                                                  
CONECT    3    2   64   78                                                  
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    1    5   53                                                  
CONECT    7    5   50                                                       
CONECT    8    9   13   34                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13    8   12   17                                                  
CONECT   14   12   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   33                                                  
CONECT   17   13   16                                                       
CONECT   18   11   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   14   19   21                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23   47                                                  
CONECT   23   15   22   24                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   32                                                  
CONECT   30   27                                                            
CONECT   31   28                                                            
CONECT   32   29                                                            
CONECT   33   16                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   36   40   51                                                  
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   18                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   25   49   50                                                  
CONECT   49   48                                                            
CONECT   50    7   48                                                       
CONECT   51   41   52   53                                                  
CONECT   52   51                                                            
CONECT   53    6   51                                                       
CONECT   54   55   56   60                                                  
CONECT   55   54   61   65                                                  
CONECT   56   54   57   72                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60   67                                                  
CONECT   60   54   59   68                                                  
CONECT   61   55   62   69                                                  
CONECT   62   61   63   70                                                  
CONECT   63   62   64   71                                                  
CONECT   64    3   63   65                                                  
CONECT   65   55   64   73                                                  
CONECT   66   58                                                            
CONECT   67   59                                                            
CONECT   68   60                                                            
CONECT   69   61                                                            
CONECT   70   62                                                            
CONECT   71   63                                                            
CONECT   72   56   76   77                                                  
CONECT   73   65   75   74                                                  
CONECT   74    2   73                                                       
CONECT   75   73                                                            
CONECT   76    1   72                                                       
CONECT   77   72                                                            
CONECT   78    3                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  176    0
END

COMPND    HMDB0039204
HETATM    1  O1  UNL     1      -3.022   0.982  -2.562  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.212   0.185  -1.477  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.233   0.349  -0.605  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.451   0.784   0.458  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.091   0.124   0.523  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.059  -1.193   0.580  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.169  -2.402   1.052  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.645  -2.542   2.288  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.012  -3.784   0.509  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.078  -4.644   0.683  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.991  -5.980   0.258  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.095  -6.829   0.448  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.161  -6.408  -0.324  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.311  -7.713  -0.764  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.222  -5.556  -0.498  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.443  -5.951  -1.088  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.195  -4.243  -0.108  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.350  -3.297  -0.389  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.496  -3.275  -1.790  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.949  -4.331  -2.565  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.143  -2.286  -2.471  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.280  -2.289  -3.856  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.642  -1.298  -1.681  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.207  -0.301  -2.320  1.00  0.00           O  
HETATM   25  C15 UNL     1       4.653   0.705  -1.675  1.00  0.00           C  
HETATM   26  O11 UNL     1       5.192   1.621  -2.422  1.00  0.00           O  
HETATM   27  C16 UNL     1       4.622   0.903  -0.281  1.00  0.00           C  
HETATM   28  C17 UNL     1       5.076   1.941   0.486  1.00  0.00           C  
HETATM   29  C18 UNL     1       5.005   1.906   1.899  1.00  0.00           C  
HETATM   30  O12 UNL     1       5.448   2.930   2.701  1.00  0.00           O  
HETATM   31  C19 UNL     1       4.456   0.822   2.569  1.00  0.00           C  
HETATM   32  O13 UNL     1       4.413   0.802   3.961  1.00  0.00           O  
HETATM   33  C20 UNL     1       3.983  -0.179   1.791  1.00  0.00           C  
HETATM   34  O14 UNL     1       3.425  -1.176   2.433  1.00  0.00           O  
HETATM   35  C21 UNL     1       2.919  -2.145   1.777  1.00  0.00           C  
HETATM   36  O15 UNL     1       2.396  -3.068   2.528  1.00  0.00           O  
HETATM   37  C22 UNL     1       2.884  -2.314   0.392  1.00  0.00           C  
HETATM   38  C23 UNL     1       3.551  -1.269  -0.321  1.00  0.00           C  
HETATM   39  C24 UNL     1       4.035  -0.183   0.427  1.00  0.00           C  
HETATM   40  C25 UNL     1       5.379   3.371   0.118  1.00  0.00           C  
HETATM   41  C26 UNL     1       4.447   4.194  -0.586  1.00  0.00           C  
HETATM   42  C27 UNL     1       4.733   5.503  -0.879  1.00  0.00           C  
HETATM   43  C28 UNL     1       5.943   6.052  -0.493  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.252   7.387  -0.783  1.00  0.00           O  
HETATM   45  C29 UNL     1       6.854   5.277   0.183  1.00  0.00           C  
HETATM   46  O17 UNL     1       8.093   5.742   0.612  1.00  0.00           O  
HETATM   47  C30 UNL     1       6.564   3.964   0.475  1.00  0.00           C  
HETATM   48  O18 UNL     1       7.434   3.098   1.148  1.00  0.00           O  
HETATM   49  C31 UNL     1       3.132   3.651  -1.047  1.00  0.00           C  
HETATM   50  O19 UNL     1       2.621   4.365  -2.014  1.00  0.00           O  
HETATM   51  O20 UNL     1       2.441   2.600  -0.644  1.00  0.00           O  
HETATM   52  C32 UNL     1       1.510   2.074   0.166  1.00  0.00           C  
HETATM   53  C33 UNL     1       0.789   0.869  -0.470  1.00  0.00           C  
HETATM   54  O21 UNL     1      -0.056   1.510  -1.442  1.00  0.00           O  
HETATM   55  C34 UNL     1      -2.262   0.996   1.568  1.00  0.00           C  
HETATM   56  O22 UNL     1      -2.606  -0.442   1.937  1.00  0.00           O  
HETATM   57  C35 UNL     1      -3.642  -0.876   1.040  1.00  0.00           C  
HETATM   58  O23 UNL     1      -3.401  -2.013   0.505  1.00  0.00           O  
HETATM   59  C36 UNL     1      -4.592   0.183   1.122  1.00  0.00           C  
HETATM   60  C37 UNL     1      -5.733   0.226   0.321  1.00  0.00           C  
HETATM   61  C38 UNL     1      -6.619   1.258   0.434  1.00  0.00           C  
HETATM   62  O24 UNL     1      -7.781   1.272  -0.373  1.00  0.00           O  
HETATM   63  C39 UNL     1      -6.478   2.316   1.288  1.00  0.00           C  
HETATM   64  O25 UNL     1      -7.319   3.371   1.456  1.00  0.00           O  
HETATM   65  C40 UNL     1      -5.315   2.277   2.069  1.00  0.00           C  
HETATM   66  O26 UNL     1      -5.046   3.302   2.974  1.00  0.00           O  
HETATM   67  C41 UNL     1      -4.439   1.262   1.968  1.00  0.00           C  
HETATM   68  C42 UNL     1      -3.025   1.553   2.646  1.00  0.00           C  
HETATM   69  O27 UNL     1      -3.071   0.820   3.801  1.00  0.00           O  
HETATM   70  C43 UNL     1      -5.676  -0.573  -0.961  1.00  0.00           C  
HETATM   71  C44 UNL     1      -4.448  -0.561  -1.705  1.00  0.00           C  
HETATM   72  C45 UNL     1      -4.485  -1.374  -2.834  1.00  0.00           C  
HETATM   73  C46 UNL     1      -5.583  -2.122  -3.214  1.00  0.00           C  
HETATM   74  O28 UNL     1      -5.528  -2.920  -4.379  1.00  0.00           O  
HETATM   75  C47 UNL     1      -6.727  -2.089  -2.459  1.00  0.00           C  
HETATM   76  O29 UNL     1      -7.842  -2.831  -2.817  1.00  0.00           O  
HETATM   77  C48 UNL     1      -6.759  -1.283  -1.298  1.00  0.00           C  
HETATM   78  O30 UNL     1      -7.961  -1.319  -0.607  1.00  0.00           O  
HETATM   79  H1  UNL     1      -1.098   1.857   0.112  1.00  0.00           H  
HETATM   80  H2  UNL     1       0.304   0.575   1.524  1.00  0.00           H  
HETATM   81  H3  UNL     1      -2.023  -4.359   1.145  1.00  0.00           H  
HETATM   82  H4  UNL     1      -2.932  -6.467   0.886  1.00  0.00           H  
HETATM   83  H5  UNL     1      -0.482  -8.354  -0.639  1.00  0.00           H  
HETATM   84  H6  UNL     1       2.615  -6.860  -1.426  1.00  0.00           H  
HETATM   85  H7  UNL     1       2.044  -4.334  -3.550  1.00  0.00           H  
HETATM   86  H8  UNL     1       3.780  -1.509  -4.268  1.00  0.00           H  
HETATM   87  H9  UNL     1       5.768   3.805   2.644  1.00  0.00           H  
HETATM   88  H10 UNL     1       4.042   0.074   4.515  1.00  0.00           H  
HETATM   89  H11 UNL     1       4.054   6.155  -1.406  1.00  0.00           H  
HETATM   90  H12 UNL     1       5.562   7.929  -1.279  1.00  0.00           H  
HETATM   91  H13 UNL     1       8.330   6.725   0.405  1.00  0.00           H  
HETATM   92  H14 UNL     1       8.311   3.434   1.465  1.00  0.00           H  
HETATM   93  H15 UNL     1       1.942   1.686   1.122  1.00  0.00           H  
HETATM   94  H16 UNL     1       0.669   2.726   0.515  1.00  0.00           H  
HETATM   95  H17 UNL     1       1.457   0.279  -1.043  1.00  0.00           H  
HETATM   96  H18 UNL     1       0.531   2.082  -2.009  1.00  0.00           H  
HETATM   97  H19 UNL     1      -3.170   1.363   0.769  1.00  0.00           H  
HETATM   98  H20 UNL     1      -8.475   1.990  -0.347  1.00  0.00           H  
HETATM   99  H21 UNL     1      -8.168   3.470   0.937  1.00  0.00           H  
HETATM  100  H22 UNL     1      -5.719   4.049   3.030  1.00  0.00           H  
HETATM  101  H23 UNL     1      -2.965   2.611   2.857  1.00  0.00           H  
HETATM  102  H24 UNL     1      -2.780   1.319   4.606  1.00  0.00           H  
HETATM  103  H25 UNL     1      -3.635  -1.492  -3.545  1.00  0.00           H  
HETATM  104  H26 UNL     1      -4.727  -2.982  -4.961  1.00  0.00           H  
HETATM  105  H27 UNL     1      -7.797  -3.400  -3.650  1.00  0.00           H  
HETATM  106  H28 UNL     1      -8.749  -1.866  -0.893  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   71
CONECT    3    4
CONECT    4    5   55   79
CONECT    5    6   53   80
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   81
CONECT   11   12   13   13
CONECT   12   82
CONECT   13   14   15
CONECT   14   83
CONECT   15   16   17   17
CONECT   16   84
CONECT   17   18
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   20   85
CONECT   21   22   23   23
CONECT   22   86
CONECT   23   24   38
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   39   39
CONECT   28   29   29   40
CONECT   29   30   31
CONECT   30   87
CONECT   31   32   33   33
CONECT   32   88
CONECT   33   34   39
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   40   41   41   47
CONECT   41   42   49
CONECT   42   43   43   89
CONECT   43   44   45
CONECT   44   90
CONECT   45   46   47   47
CONECT   46   91
CONECT   47   48
CONECT   48   92
CONECT   49   50   50   51
CONECT   51   52
CONECT   52   53   93   94
CONECT   53   54   95
CONECT   54   96
CONECT   55   56   68   97
CONECT   56   57
CONECT   57   58   58   59
CONECT   59   60   60   67
CONECT   60   61   70
CONECT   61   62   63   63
CONECT   62   98
CONECT   63   64   65
CONECT   64   99
CONECT   65   66   67   67
CONECT   66  100
CONECT   67   68
CONECT   68   69  101
CONECT   69  102
CONECT   70   71   71   77
CONECT   71   72
CONECT   72   73   73  103
CONECT   73   74   75
CONECT   74  104
CONECT   75   76   77   77
CONECT   76  105
CONECT   77   78
CONECT   78  106
END

HMDB0039204
     RDKit          3D
Punicacortein D
106116  0  0  0  0  0  0  0  0999 V2000
   -3.0216    0.9822   -2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.1846   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.3495   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.7844    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.1241    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -1.1928    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -2.4018    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -2.5416    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -3.7837    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -4.6445    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -5.9800    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -6.8291    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -6.4082   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -7.7132   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -5.5557   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -5.9507   -1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -4.2432   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -3.2966   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -3.2754   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.3307   -2.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.2856   -2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.2890   -3.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2979   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6528    0.7053   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    1.6212   -2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0052    1.9062    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aluminium sodium silicic acid	Generator

Chemical Formula

C₄₈H₂₈O₃₀

Average Molecular Weight

1084.7179

Monoisotopic Molecular Weight

1084.066539556

IUPAC Name

10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone

Traditional Name

CAS Registry Number

103616-63-3

SMILES

OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O

InChI Identifier

InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2

InChI Key

FESAEKUFXJFTFG-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039204)

Cellular substructure

Membrane (HMDB: HMDB0039204)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039204)

Source

Exogenous

Food

Food (HMDB: HMDB0039204)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039204)

Not Available

Nutrient (HMDB: HMDB0039204)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.87 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.96	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	521.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	247.53 m³·mol⁻¹	ChemAxon
Polarizability	95.37 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	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-2H]-	332.665	30932474
DeepCCS	[M+Na]+	306.518	30932474
AllCCS	[M+H]+	287.1	32859911
AllCCS	[M+H-H2O]+	287.8	32859911
AllCCS	[M+NH4]+	286.4	32859911
AllCCS	[M+Na]+	286.2	32859911
AllCCS	[M-H]-	294.7	32859911
AllCCS	[M+Na-2H]-	299.1	32859911
AllCCS	[M+HCOO]-	304.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 10V, Positive-QTOF	splash10-014r-9000205000-51300241f19d37db3b20	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 20V, Positive-QTOF	splash10-066s-9000021000-5802759299bf7f0cb81d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 40V, Positive-QTOF	splash10-0fml-0102944000-af3881e154d09f60643d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 10V, Negative-QTOF	splash10-001u-9002002000-0f97e45fb0bde9bc88e3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 20V, Negative-QTOF	splash10-00kr-9001103001-85f7a0500c1b2d5db178	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 40V, Negative-QTOF	splash10-0006-9002031000-9610b42ae40ce21d49f2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 10V, Negative-QTOF	splash10-001i-9000000000-46a3aeb8d20ef3ef913e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 20V, Negative-QTOF	splash10-001i-9000003000-c3f30fdff896e69c3f2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 40V, Negative-QTOF	splash10-004j-5009001000-18ceea0b54e00344e779	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 10V, Positive-QTOF	splash10-000i-9000000000-d1c7aa16a7a14c2986cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 20V, Positive-QTOF	splash10-000i-9001000000-b1481c6f0dab816360a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein D 40V, Positive-QTOF	splash10-006x-1009000000-9142ecd2db5e76650037	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

FDB012877

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Punicacortein D (HMDB0039204)

MOL for HMDB0039204 (Punicacortein D)

3D MOL for HMDB0039204 (Punicacortein D)

3D SDF for HMDB0039204 (Punicacortein D)

3D-SDF for HMDB0039204 (Punicacortein D)

PDB for HMDB0039204 (Punicacortein D)

3D PDB for HMDB0039204 (Punicacortein D)

SMILES for HMDB0039204 (Punicacortein D)

INCHI for HMDB0039204 (Punicacortein D)

Structure for HMDB0039204 (Punicacortein D)

3D Structure for HMDB0039204 (Punicacortein D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra