Hmdb loader

Showing metabocard for Psidinin A (HMDB0039764)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:18:13 UTC
Update Date2022-03-07 02:56:20 UTC
HMDB IDHMDB0039764
Secondary Accession Numbers
  • HMDB39764
Metabolite Identification
Common NamePsidinin A
DescriptionPsidinin A belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Psidinin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, psidinin a has been detected, but not quantified in, fruits and guava. This could make psidinin a a potential biomarker for the consumption of these foods.
Structure
Data?1563863434
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039764 (Psidinin A)


  Mrv0541 09121201182D          

 86 98  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039764 (Psidinin A)

HMDB0039764
     RDKit          3D
Psidinin A
122134  0  0  0  0  0  0  0  0999 V2000
   -4.4888   -0.0299    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1920    0.1300    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    1.2049   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.9850   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    2.1598   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    3.3255   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    3.7908   -4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    4.1117   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6180    3.1809    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    3.6838    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    3.0395    2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    3.5678    4.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    1.7267    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.7220    3.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039764 (Psidinin A)


  Mrv0541 09121201182D          

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 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039764

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2

> <INCHI_KEY>
XWKIGIQTPIVWIV-UHFFFAOYSA-N

> <FORMULA>
C55H36O31

> <MOLECULAR_WEIGHT>
1192.8557

> <EXACT_MASS>
1192.124054434

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
106.38251582874332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.844246398333334

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.321451278845645

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.567289844367828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.784568528531982

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000001

> <JCHEM_REFRACTIVITY>
275.95459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039764 (Psidinin A)

HMDB0039764
     RDKit          3D
Psidinin A
122134  0  0  0  0  0  0  0  0999 V2000
   -4.4888   -0.0299    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.5181    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.1300    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    1.2049   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.9850   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    2.1598   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    3.3255   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    3.7908   -4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    4.1117   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    3.9204   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    4.1812   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422    3.9869   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    4.6369   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355    4.8749    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    4.8230   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    5.2445    1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    4.5898   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    5.0820   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    6.0911    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    6.9899    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    6.3428    1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    7.3600    2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    5.5751    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    5.9143    3.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    4.5731    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0129    3.6593   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9834   -2.2029   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -2.9077   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4254   -3.7697   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5945   -5.2514   -3.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0709   -6.0152   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -4.4540    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -4.8700    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -3.4861    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -2.9704    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6404    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.3917    3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -2.3515    4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -2.0633    5.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -3.6585    3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -4.5949    4.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -3.9788    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -5.2757    1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.3091   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    2.3597   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4424    4.3495   -0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    3.1809    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    3.6838    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    3.0395    2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    3.5678    4.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    1.7267    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.7220    3.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    1.7511    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.6033    1.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9577    0.4546    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -0.4073   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -0.7383   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.0100   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -0.7067   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.1791   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9112   -1.3042   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -2.6387   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -3.4769   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -4.5104   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -5.2870   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -6.3132   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31  5  1  0
 43 35  1  0
 51 44  1  0
 63 57  1  0
 71 65  1  0
 17  9  1  0
 26 18  2  0
 72 63  1  0
 58 25  1  0
 86 69  1  0
  4 87  1  0
  4 88  1  0
  5 89  1  0
 10 90  1  0
 12 91  1  0
 14 92  1  0
 16 93  1  0
 20 94  1  0
 22 95  1  0
 24 96  1  0
 30 97  1  0
 31 98  1  0
 36 99  1  0
 38100  1  0
 40101  1  0
 42102  1  0
 46103  1  0
 48104  1  0
 50105  1  0
 52106  1  0
 53107  1  0
 57108  1  0
 60109  1  0
 66110  1  0
 68111  1  0
 72112  1  0
 74113  1  0
 76114  1  0
 78115  1  0
 80116  1  0
 82117  1  0
 83118  1  0
 84119  1  0
 85120  1  0
 86121  1  0
 86122  1  0
M  END
Download

PDB for HMDB0039764 (Psidinin A)

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  C   UNK     0       3.350   1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.437   2.513   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.066   2.513   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.198   3.731   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.350   5.483   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.377  -0.837   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.006  -1.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.310  -2.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.320  -3.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.874  -3.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.655  -4.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.132  -4.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -2.589   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.609  -3.274   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.152  -4.340   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.599  -4.340   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.016   7.996   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.026   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.026   5.254   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.397   5.940   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.310   4.645   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.062   3.503   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.691   2.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.320   3.579   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.645   2.970   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.884   4.493   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.132   5.102   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.208   6.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.579   7.463   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.503   8.986   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.138   0.990   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.615   1.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.320   0.761   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.645   1.447   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.350   0.152   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.122  -1.218   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.721  -1.980   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.559  -0.761   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.797   0.609   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.711   2.056   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.874   3.503   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.787   4.645   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.224  -5.711   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.777  -5.254   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.635  -6.244   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.188  -5.711   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.970  -6.473   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.675  -5.787   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.229  -5.559   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.142  -6.244   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.589  -5.483   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.122  -3.883   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.361  -2.437   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.990  -2.817   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.076   6.168   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.686   4.798   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.457   3.884   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.990   2.513   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.685   1.066   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.533   0.076   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.381  -1.523   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.142  -1.447   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.827   0.533   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.056  -8.529   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.219  -7.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.304  -7.539   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.837  -8.986   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.980   0.304   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -3.427   0.533   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.731   2.056   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.996   1.904   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -7.082   0.685   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.635   0.685   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.569  -0.457   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.102  -1.903   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.569  -3.427   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.483  -4.645   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -7.006  -4.950   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -3.274  -8.072   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -3.579  -6.549   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -5.026  -6.092   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -6.092  -7.234   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -9.138  -0.913   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -7.615  -0.685   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -6.625  -1.903   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -7.615  -3.046   0.000  0.00  0.00           O+0
CONECT    1    2   39                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   49                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   29                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19                                                            
CONECT   21   24                                                            
CONECT   22   23                                                            
CONECT   23   22   24   32                                                  
CONECT   24   21   23   25                                                  
CONECT   25   24   26   34                                                  
CONECT   26   19   25   27                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29                                                       
CONECT   29   18   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   23   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   25   33   35                                                  
CONECT   35   34   36   63                                                  
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38    7   37   39                                                  
CONECT   39    1   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41    4   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44    9   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   11   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   12   47   49   65                                             
CONECT   49   15   48   50                                                  
CONECT   50   49   51   66                                                  
CONECT   51   50   52   80                                                  
CONECT   52   51   53   76                                                  
CONECT   53   52   54   62                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   27   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   68                                                  
CONECT   60   59   61   63                                                  
CONECT   61   13   60   62                                                  
CONECT   62   53   61                                                       
CONECT   63   35   60                                                       
CONECT   64   65                                                            
CONECT   65   48   64   66                                                  
CONECT   66   50   65   67                                                  
CONECT   67   66                                                            
CONECT   68   59   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69                                                            
CONECT   71   72                                                            
CONECT   72   71   73   84                                                  
CONECT   73   72   74                                                       
CONECT   74   69   73   75                                                  
CONECT   75   74   76   85                                                  
CONECT   76   52   75   77                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77                                                            
CONECT   79   80                                                            
CONECT   80   51   79   81                                                  
CONECT   81   77   80   82                                                  
CONECT   82   81                                                            
CONECT   83   84                                                            
CONECT   84   72   83   85                                                  
CONECT   85   75   84   86                                                  
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  196    0
END
Download

3D PDB for HMDB0039764 (Psidinin A)

COMPND    HMDB0039764
HETATM    1  O1  UNL     1      -4.489  -0.030   1.809  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.432  -0.518   1.137  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.192   0.130   0.008  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.651   1.205  -0.640  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.866   0.985  -1.900  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.534   2.160  -2.565  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.172   3.325  -2.904  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.931   3.791  -4.016  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.142   4.112  -2.082  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.435   3.920  -2.641  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.588   4.181  -1.940  1.00  0.00           C  
HETATM   12  O5  UNL     1      -6.842   3.987  -2.523  1.00  0.00           O  
HETATM   13  C8  UNL     1      -5.455   4.637  -0.655  1.00  0.00           C  
HETATM   14  O6  UNL     1      -6.636   4.875   0.015  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.200   4.823  -0.130  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.179   5.245   1.214  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.973   4.590  -0.818  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.753   5.082  -0.099  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.984   6.091   0.844  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.061   6.990   0.784  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.142   6.343   1.902  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.428   7.360   2.824  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.013   5.575   2.039  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.763   5.914   3.156  1.00  0.00           O  
HETATM   25  C15 UNL     1       0.294   4.573   1.131  1.00  0.00           C  
HETATM   26  C16 UNL     1      -0.558   4.306   0.016  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.013   3.659  -1.202  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.639   4.488  -2.170  1.00  0.00           O  
HETATM   29  O12 UNL     1       0.123   2.491  -1.692  1.00  0.00           O  
HETATM   30  C18 UNL     1       0.612   1.126  -1.530  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.539   0.248  -1.778  1.00  0.00           C  
HETATM   32  O13 UNL     1      -0.468  -0.976  -1.103  1.00  0.00           O  
HETATM   33  C20 UNL     1      -0.983  -2.203  -1.140  1.00  0.00           C  
HETATM   34  O14 UNL     1      -0.002  -2.908  -1.340  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.078  -3.120  -1.067  1.00  0.00           C  
HETATM   36  C22 UNL     1      -2.425  -3.770  -2.208  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.405  -4.725  -2.341  1.00  0.00           C  
HETATM   38  O15 UNL     1      -3.594  -5.251  -3.582  1.00  0.00           O  
HETATM   39  C24 UNL     1      -4.089  -5.043  -1.188  1.00  0.00           C  
HETATM   40  O16 UNL     1      -5.071  -6.015  -1.372  1.00  0.00           O  
HETATM   41  C25 UNL     1      -3.824  -4.454   0.018  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.572  -4.870   1.091  1.00  0.00           O  
HETATM   43  C26 UNL     1      -2.824  -3.486   0.103  1.00  0.00           C  
HETATM   44  C27 UNL     1      -2.693  -2.970   1.503  1.00  0.00           C  
HETATM   45  C28 UNL     1      -2.887  -1.640   1.904  1.00  0.00           C  
HETATM   46  C29 UNL     1      -2.660  -1.392   3.255  1.00  0.00           C  
HETATM   47  C30 UNL     1      -2.278  -2.351   4.165  1.00  0.00           C  
HETATM   48  O18 UNL     1      -2.061  -2.063   5.503  1.00  0.00           O  
HETATM   49  C31 UNL     1      -2.110  -3.659   3.691  1.00  0.00           C  
HETATM   50  O19 UNL     1      -1.724  -4.595   4.654  1.00  0.00           O  
HETATM   51  C32 UNL     1      -2.314  -3.979   2.377  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.143  -5.276   1.975  1.00  0.00           O  
HETATM   53  C33 UNL     1       1.468   1.309  -0.416  1.00  0.00           C  
HETATM   54  O21 UNL     1       2.331   2.360  -1.051  1.00  0.00           O  
HETATM   55  C34 UNL     1       2.855   3.390  -0.375  1.00  0.00           C  
HETATM   56  O22 UNL     1       3.442   4.350  -0.908  1.00  0.00           O  
HETATM   57  C35 UNL     1       2.618   3.181   1.029  1.00  0.00           C  
HETATM   58  C36 UNL     1       1.372   3.684   1.615  1.00  0.00           C  
HETATM   59  C37 UNL     1       1.413   3.039   2.841  1.00  0.00           C  
HETATM   60  O23 UNL     1       0.943   3.568   4.038  1.00  0.00           O  
HETATM   61  C38 UNL     1       2.022   1.727   2.680  1.00  0.00           C  
HETATM   62  O24 UNL     1       1.878   0.722   3.460  1.00  0.00           O  
HETATM   63  C39 UNL     1       2.829   1.751   1.472  1.00  0.00           C  
HETATM   64  O25 UNL     1       4.194   1.603   1.658  1.00  0.00           O  
HETATM   65  C40 UNL     1       4.657   0.773   0.671  1.00  0.00           C  
HETATM   66  C41 UNL     1       5.958   0.455   0.322  1.00  0.00           C  
HETATM   67  C42 UNL     1       6.261  -0.407  -0.701  1.00  0.00           C  
HETATM   68  O26 UNL     1       7.550  -0.738  -1.065  1.00  0.00           O  
HETATM   69  C43 UNL     1       5.222  -1.010  -1.444  1.00  0.00           C  
HETATM   70  C44 UNL     1       3.941  -0.707  -1.110  1.00  0.00           C  
HETATM   71  C45 UNL     1       3.666   0.179  -0.063  1.00  0.00           C  
HETATM   72  C46 UNL     1       2.380   0.676   0.447  1.00  0.00           C  
HETATM   73  O27 UNL     1       2.911  -1.304  -1.837  1.00  0.00           O  
HETATM   74  C47 UNL     1       3.160  -2.639  -2.371  1.00  0.00           C  
HETATM   75  C48 UNL     1       3.483  -3.477  -1.187  1.00  0.00           C  
HETATM   76  C49 UNL     1       4.386  -4.510  -1.234  1.00  0.00           C  
HETATM   77  C50 UNL     1       4.701  -5.287  -0.121  1.00  0.00           C  
HETATM   78  O28 UNL     1       5.622  -6.313  -0.253  1.00  0.00           O  
HETATM   79  C51 UNL     1       4.092  -5.017   1.073  1.00  0.00           C  
HETATM   80  O29 UNL     1       4.373  -5.770   2.223  1.00  0.00           O  
HETATM   81  C52 UNL     1       3.178  -3.990   1.175  1.00  0.00           C  
HETATM   82  O30 UNL     1       2.555  -3.716   2.400  1.00  0.00           O  
HETATM   83  C53 UNL     1       2.887  -3.239   0.056  1.00  0.00           C  
HETATM   84  C54 UNL     1       4.392  -2.491  -3.266  1.00  0.00           C  
HETATM   85  O31 UNL     1       3.954  -1.627  -4.300  1.00  0.00           O  
HETATM   86  C55 UNL     1       5.555  -1.919  -2.539  1.00  0.00           C  
HETATM   87  H1  UNL     1      -3.522   1.785  -1.028  1.00  0.00           H  
HETATM   88  H2  UNL     1      -2.163   1.974   0.027  1.00  0.00           H  
HETATM   89  H3  UNL     1      -2.577   0.494  -2.596  1.00  0.00           H  
HETATM   90  H4  UNL     1      -4.581   3.600  -3.676  1.00  0.00           H  
HETATM   91  H5  UNL     1      -6.889   3.649  -3.474  1.00  0.00           H  
HETATM   92  H6  UNL     1      -6.654   5.206   0.944  1.00  0.00           H  
HETATM   93  H7  UNL     1      -4.965   5.386   1.781  1.00  0.00           H  
HETATM   94  H8  UNL     1      -3.582   7.055  -0.075  1.00  0.00           H  
HETATM   95  H9  UNL     1      -2.244   7.937   2.747  1.00  0.00           H  
HETATM   96  H10 UNL     1       0.557   6.624   3.802  1.00  0.00           H  
HETATM   97  H11 UNL     1       1.319   0.986  -2.450  1.00  0.00           H  
HETATM   98  H12 UNL     1      -0.441  -0.062  -2.890  1.00  0.00           H  
HETATM   99  H13 UNL     1      -1.820  -3.476  -3.076  1.00  0.00           H  
HETATM  100  H14 UNL     1      -4.287  -5.962  -3.807  1.00  0.00           H  
HETATM  101  H15 UNL     1      -5.678  -6.394  -0.704  1.00  0.00           H  
HETATM  102  H16 UNL     1      -5.263  -5.556   1.023  1.00  0.00           H  
HETATM  103  H17 UNL     1      -2.781  -0.387   3.711  1.00  0.00           H  
HETATM  104  H18 UNL     1      -1.782  -2.799   6.134  1.00  0.00           H  
HETATM  105  H19 UNL     1      -1.585  -5.547   4.402  1.00  0.00           H  
HETATM  106  H20 UNL     1      -1.881  -6.007   2.555  1.00  0.00           H  
HETATM  107  H21 UNL     1       0.750   1.815   0.322  1.00  0.00           H  
HETATM  108  H22 UNL     1       3.462   3.758   1.564  1.00  0.00           H  
HETATM  109  H23 UNL     1       0.604   2.947   4.759  1.00  0.00           H  
HETATM  110  H24 UNL     1       6.800   0.894   0.869  1.00  0.00           H  
HETATM  111  H25 UNL     1       8.303  -0.289  -0.517  1.00  0.00           H  
HETATM  112  H26 UNL     1       1.959  -0.121   1.109  1.00  0.00           H  
HETATM  113  H27 UNL     1       2.277  -2.996  -2.873  1.00  0.00           H  
HETATM  114  H28 UNL     1       4.869  -4.734  -2.170  1.00  0.00           H  
HETATM  115  H29 UNL     1       6.052  -6.480  -1.149  1.00  0.00           H  
HETATM  116  H30 UNL     1       5.029  -6.522   2.188  1.00  0.00           H  
HETATM  117  H31 UNL     1       2.771  -4.266   3.212  1.00  0.00           H  
HETATM  118  H32 UNL     1       2.171  -2.414   0.143  1.00  0.00           H  
HETATM  119  H33 UNL     1       4.700  -3.458  -3.712  1.00  0.00           H  
HETATM  120  H34 UNL     1       3.459  -2.099  -4.992  1.00  0.00           H  
HETATM  121  H35 UNL     1       6.114  -1.296  -3.305  1.00  0.00           H  
HETATM  122  H36 UNL     1       6.204  -2.768  -2.211  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   87   88
CONECT    5    6   31   89
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   90
CONECT   11   12   13   13
CONECT   12   91
CONECT   13   14   15
CONECT   14   92
CONECT   15   16   17   17
CONECT   16   93
CONECT   17   18
CONECT   18   19   26   26
CONECT   19   20   21   21
CONECT   20   94
CONECT   21   22   23
CONECT   22   95
CONECT   23   24   25   25
CONECT   24   96
CONECT   25   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   97
CONECT   31   32   98
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   99
CONECT   37   38   39   39
CONECT   38  100
CONECT   39   40   41
CONECT   40  101
CONECT   41   42   43   43
CONECT   42  102
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47  103
CONECT   47   48   49
CONECT   48  104
CONECT   49   50   51   51
CONECT   50  105
CONECT   51   52
CONECT   52  106
CONECT   53   54   72  107
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   63  108
CONECT   58   59   59
CONECT   59   60   61
CONECT   60  109
CONECT   61   62   62   63
CONECT   63   64   72
CONECT   64   65
CONECT   65   66   66   71
CONECT   66   67  110
CONECT   67   68   69   69
CONECT   68  111
CONECT   69   70   86
CONECT   70   71   71   73
CONECT   71   72
CONECT   72  112
CONECT   73   74
CONECT   74   75   84  113
CONECT   75   76   76   83
CONECT   76   77  114
CONECT   77   78   79   79
CONECT   78  115
CONECT   79   80   81
CONECT   80  116
CONECT   81   82   83   83
CONECT   82  117
CONECT   83  118
CONECT   84   85   86  119
CONECT   85  120
CONECT   86  121  122
END
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SMILES for HMDB0039764 (Psidinin A)

OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1
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INCHI for HMDB0039764 (Psidinin A)

InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC55H36O31
Average Molecular Weight1192.8557
Monoisotopic Molecular Weight1192.124054434
IUPAC Name7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
Traditional Name7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
CAS Registry Number145826-26-2
SMILES
OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2
InChI KeyXWKIGIQTPIVWIV-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 Solubility3.68 g/LALOGPS
logP3.21ALOGPS
logP2.84ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)6.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area531.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity275.95 m³·mol⁻¹ChemAxon
Polarizability106.38 ųChemAxon
Number of Rings13ChemAxon
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-2H]-350.51630932474
DeepCCS[M+Na]+324.04430932474
AllCCS[M+H]+307.032859911
AllCCS[M+H-H2O]+307.732859911
AllCCS[M+NH4]+306.232859911
AllCCS[M+Na]+306.032859911
AllCCS[M-H]-300.432859911
AllCCS[M+Na-2H]-305.632859911
AllCCS[M+HCOO]-311.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 10V, Positive-QTOFsplash10-004l-4900000000-eb83822f470af3d617802017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 20V, Positive-QTOFsplash10-00or-5900000001-9d677525bcf204a93b012017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 40V, Positive-QTOFsplash10-056a-1900000012-cda106071cd57659ed862017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 10V, Negative-QTOFsplash10-0006-0900000000-f1dc96745c8997a5ad4a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 20V, Negative-QTOFsplash10-02mi-1900000000-bb2b5eecc8ba4d358d552017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 40V, Negative-QTOFsplash10-030v-1900000016-9906d491ba346372adca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 10V, Negative-QTOFsplash10-0006-0900000000-4155243764a9fa03e9942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 20V, Negative-QTOFsplash10-0006-0900000000-d822f66c023896e847272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 40V, Negative-QTOFsplash10-0ac3-3900000000-1656bf2618646920be8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 10V, Positive-QTOFsplash10-0006-0900000000-6043a3bf8a4c37b50b4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 20V, Positive-QTOFsplash10-0006-1900000000-bcdef48e9553ea0413c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psidinin A 40V, Positive-QTOFsplash10-000i-4900000000-43d824ad703d128492f22021-09-22Wishart 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 IDFDB019412
KNApSAcK IDC00009334
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752720
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.. .