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Showing metabocard for Officinalisnin I (HMDB0301861)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:08:12 UTC
Update Date2021-09-23 03:08:12 UTC
HMDB IDHMDB0301861
Secondary Accession NumbersNone
Metabolite Identification
Common NameOfficinalisnin I
DescriptionOfficinalisnin i is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Officinalisnin i is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Officinalisnin i can be found in asparagus, which makes officinalisnin i a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301861 (Officinalisnin I)

Officinalisnin I
  Mrv1572001071617062D          

 64 71  0  0  1  0            999 V2000
    1.7004   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2346   -5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9260   -4.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6725    3.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 54 63  1  0  0  0  0
 63 64  1  1  0  0  0
M  END
Download

3D MOL for HMDB0301861 (Officinalisnin I)

HMDB0301861
     RDKit          3D
Officinalisnin I
140147  0  0  0  0  0  0  0  0999 V2000
    4.8342    0.8313   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.5554   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0296   -0.2390   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3795   -1.6156    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1220   -2.0785    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.1596    0.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2322   -1.1768    1.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0182   -2.3914    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.0847   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -1.0057    0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6230   -0.3106   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    0.8291   -0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7866    0.6133   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5019    1.5097    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8771    0.8414    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725    0.2632    4.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7360   -0.3189    1.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.4995   -0.6816   -0.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2099    0.4592    2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5848    1.1353   -1.9483 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0045    0.2306   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974   -1.0406   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179    0.5095   -1.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7404    0.3041   -2.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5541    1.4175   -0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7688    0.8827   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6225    1.4138    0.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9598    2.5110    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    1.6250   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    1.2596   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.0861   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    1.5321    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6357   -2.3020   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -1.9179    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -3.1219    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.3733   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.2646    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0823   -1.0700   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    1.2610   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    1.1110   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6802    1.7082    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1601    0.8261    4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8938   -0.7190    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5043   -0.9048    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -2.2094    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   -2.6817    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6140   -1.6466   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7662   -0.8645    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -1.0568    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9323    2.5861    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0301861 (Officinalisnin I)

Officinalisnin I
  Mrv1572001071617062D          

 64 71  0  0  1  0            999 V2000
    1.7004   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4147   -5.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5720   -6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -7.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7747   -5.3287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6911    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9696    1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2482    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6725    3.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1060    2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1153    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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 61 62  1  6  0  0  0
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 54 63  1  0  0  0  0
 63 64  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301861

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1

> <INCHI_KEY>
SORUXVRKWOHYEO-YGNOLRTQSA-N

> <FORMULA>
C45H76O19

> <MOLECULAR_WEIGHT>
921.084

> <EXACT_MASS>
920.498080227

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.64207049634103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.1413255739999955

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043803165956733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557459716650854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
307.37

> <JCHEM_REFRACTIVITY>
220.16590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
officinalisnin I

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301861 (Officinalisnin I)

HMDB0301861
     RDKit          3D
Officinalisnin I
140147  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0301861 (Officinalisnin I)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Officinalisnin I                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       3.174  -2.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.503  -1.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.290  -6.005   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.339  -3.496   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.437  -6.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.338  -5.778   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.296  -5.377   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.827  -5.207   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.739  -6.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.269  -6.278   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.182  -7.519   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      23.120  -7.858   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.033  -9.099   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.590  -8.028   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.971  -9.438   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.678  -6.787   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.147  -6.957   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.529  -8.367   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.441  -9.608   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.734 -12.259   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.116 -13.669   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.495  -0.150   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.157   0.613   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.148   2.153   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.810   2.915   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.801   4.455   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.463   5.218   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.455   6.758   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.131   5.233   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.122   6.773   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.469   4.470   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.798   5.248   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.477   2.930   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.815   2.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   27                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   11   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    8   27                                                  
CONECT   27   26    5   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52    2   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   54   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END
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3D PDB for HMDB0301861 (Officinalisnin I)

COMPND    HMDB0301861
HETATM    1  C1  UNL     1       4.834   0.831  -1.486  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.263   0.555  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.030  -0.239  -0.210  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.380  -1.616   0.397  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.122  -2.079   1.097  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.090  -1.160   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.232  -1.177   1.094  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.018  -2.391   0.638  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.193  -2.085  -0.216  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.110  -1.006   0.250  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.623  -0.311  -1.009  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.544   0.829  -0.620  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.473   0.418   0.298  1.00  0.00           O  
HETATM   14  C13 UNL     1      -6.787   0.613  -0.080  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.502   1.510   0.661  1.00  0.00           O  
HETATM   16  C14 UNL     1      -7.940   0.943   1.841  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.877   0.841   2.910  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.472   0.263   4.029  1.00  0.00           O  
HETATM   19  C16 UNL     1      -8.736  -0.319   1.666  1.00  0.00           C  
HETATM   20  O4  UNL     1      -9.962  -0.082   1.046  1.00  0.00           O  
HETATM   21  C17 UNL     1      -7.928  -1.325   0.880  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.866  -1.723   1.686  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.500  -0.682  -0.403  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.618  -0.514  -1.170  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.606  -1.110  -2.409  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.596  -0.083  -3.335  1.00  0.00           O  
HETATM   27  C20 UNL     1      -9.757   0.566  -3.583  1.00  0.00           C  
HETATM   28  C21 UNL     1     -10.363   1.073  -2.295  1.00  0.00           C  
HETATM   29  O8  UNL     1      -9.523   1.929  -1.617  1.00  0.00           O  
HETATM   30  C22 UNL     1     -10.705  -0.390  -4.288  1.00  0.00           C  
HETATM   31  O9  UNL     1     -10.722  -0.023  -5.634  1.00  0.00           O  
HETATM   32  C23 UNL     1     -10.289  -1.835  -4.131  1.00  0.00           C  
HETATM   33  O10 UNL     1     -11.338  -2.695  -4.374  1.00  0.00           O  
HETATM   34  C24 UNL     1      -9.704  -2.054  -2.728  1.00  0.00           C  
HETATM   35  O11 UNL     1      -9.169  -3.372  -2.829  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.654   1.877   0.006  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.073   1.319   1.250  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.420  -0.007   1.164  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.515  -0.610   2.576  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.000   0.033   0.656  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.272   1.288   0.934  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.996   1.248   0.052  1.00  0.00           C  
HETATM   43  C32 UNL     1       1.859   0.154   0.621  1.00  0.00           C  
HETATM   44  C33 UNL     1       2.210   0.459   2.036  1.00  0.00           C  
HETATM   45  O12 UNL     1       4.431  -1.333   1.275  1.00  0.00           O  
HETATM   46  C34 UNL     1       5.196  -0.393   0.635  1.00  0.00           C  
HETATM   47  O13 UNL     1       5.933  -1.079  -0.359  1.00  0.00           O  
HETATM   48  C35 UNL     1       6.093   0.441   1.485  1.00  0.00           C  
HETATM   49  C36 UNL     1       7.078  -0.330   2.310  1.00  0.00           C  
HETATM   50  C37 UNL     1       7.925   0.666   3.093  1.00  0.00           C  
HETATM   51  C38 UNL     1       8.942  -0.054   3.977  1.00  0.00           C  
HETATM   52  C39 UNL     1       8.678   1.557   2.103  1.00  0.00           C  
HETATM   53  O14 UNL     1       9.485   0.772   1.294  1.00  0.00           O  
HETATM   54  C40 UNL     1      10.177   1.532   0.322  1.00  0.00           C  
HETATM   55  O15 UNL     1       9.740   1.139  -0.892  1.00  0.00           O  
HETATM   56  C41 UNL     1      10.585   1.135  -1.948  1.00  0.00           C  
HETATM   57  C42 UNL     1      10.004   0.231  -3.041  1.00  0.00           C  
HETATM   58  O16 UNL     1       9.897  -1.041  -2.433  1.00  0.00           O  
HETATM   59  C43 UNL     1      11.918   0.509  -1.586  1.00  0.00           C  
HETATM   60  O17 UNL     1      12.740   0.304  -2.665  1.00  0.00           O  
HETATM   61  C44 UNL     1      12.554   1.417  -0.533  1.00  0.00           C  
HETATM   62  O18 UNL     1      13.769   0.883  -0.176  1.00  0.00           O  
HETATM   63  C45 UNL     1      11.622   1.414   0.649  1.00  0.00           C  
HETATM   64  O19 UNL     1      11.960   2.511   1.481  1.00  0.00           O  
HETATM   65  H1  UNL     1       5.613   1.625  -1.316  1.00  0.00           H  
HETATM   66  H2  UNL     1       4.020   1.260  -2.088  1.00  0.00           H  
HETATM   67  H3  UNL     1       5.278  -0.086  -1.892  1.00  0.00           H  
HETATM   68  H4  UNL     1       4.159   1.532   0.400  1.00  0.00           H  
HETATM   69  H5  UNL     1       2.692  -0.417  -1.253  1.00  0.00           H  
HETATM   70  H6  UNL     1       3.636  -2.302  -0.408  1.00  0.00           H  
HETATM   71  H7  UNL     1       2.205  -1.918   2.194  1.00  0.00           H  
HETATM   72  H8  UNL     1       1.859  -3.122   0.853  1.00  0.00           H  
HETATM   73  H9  UNL     1       1.071  -1.373  -0.595  1.00  0.00           H  
HETATM   74  H10 UNL     1      -0.137  -1.265   2.193  1.00  0.00           H  
HETATM   75  H11 UNL     1      -0.307  -2.989  -0.011  1.00  0.00           H  
HETATM   76  H12 UNL     1      -1.228  -3.083   1.478  1.00  0.00           H  
HETATM   77  H13 UNL     1      -2.789  -3.024  -0.316  1.00  0.00           H  
HETATM   78  H14 UNL     1      -1.812  -1.877  -1.261  1.00  0.00           H  
HETATM   79  H15 UNL     1      -3.963  -1.422   0.785  1.00  0.00           H  
HETATM   80  H16 UNL     1      -2.774   0.134  -1.569  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.082  -1.070  -1.638  1.00  0.00           H  
HETATM   82  H18 UNL     1      -4.964   1.261  -1.537  1.00  0.00           H  
HETATM   83  H19 UNL     1      -6.693   1.111  -1.109  1.00  0.00           H  
HETATM   84  H20 UNL     1      -8.680   1.708   2.263  1.00  0.00           H  
HETATM   85  H21 UNL     1      -6.030   0.239   2.540  1.00  0.00           H  
HETATM   86  H22 UNL     1      -6.541   1.874   3.147  1.00  0.00           H  
HETATM   87  H23 UNL     1      -8.160   0.826   4.423  1.00  0.00           H  
HETATM   88  H24 UNL     1      -8.894  -0.719   2.707  1.00  0.00           H  
HETATM   89  H25 UNL     1     -10.504  -0.905   1.157  1.00  0.00           H  
HETATM   90  H26 UNL     1      -8.576  -2.209   0.655  1.00  0.00           H  
HETATM   91  H27 UNL     1      -6.748  -2.682   1.589  1.00  0.00           H  
HETATM   92  H28 UNL     1      -6.759  -1.351  -0.918  1.00  0.00           H  
HETATM   93  H29 UNL     1      -7.614  -1.647  -2.591  1.00  0.00           H  
HETATM   94  H30 UNL     1      -9.525   1.450  -4.221  1.00  0.00           H  
HETATM   95  H31 UNL     1     -11.265   1.690  -2.564  1.00  0.00           H  
HETATM   96  H32 UNL     1     -10.715   0.285  -1.619  1.00  0.00           H  
HETATM   97  H33 UNL     1      -9.818   2.080  -0.675  1.00  0.00           H  
HETATM   98  H34 UNL     1     -11.710  -0.208  -3.896  1.00  0.00           H  
HETATM   99  H35 UNL     1     -10.654   0.975  -5.647  1.00  0.00           H  
HETATM  100  H36 UNL     1      -9.456  -1.991  -4.872  1.00  0.00           H  
HETATM  101  H37 UNL     1     -12.179  -2.183  -4.175  1.00  0.00           H  
HETATM  102  H38 UNL     1     -10.530  -2.054  -1.986  1.00  0.00           H  
HETATM  103  H39 UNL     1      -8.373  -3.313  -3.451  1.00  0.00           H  
HETATM  104  H40 UNL     1      -4.223   2.792   0.275  1.00  0.00           H  
HETATM  105  H41 UNL     1      -2.879   2.118  -0.778  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.381   2.007   1.779  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.938   1.223   1.976  1.00  0.00           H  
HETATM  108  H44 UNL     1      -2.798  -1.682   2.549  1.00  0.00           H  
HETATM  109  H45 UNL     1      -1.653  -0.381   3.199  1.00  0.00           H  
HETATM  110  H46 UNL     1      -3.391  -0.142   3.125  1.00  0.00           H  
HETATM  111  H47 UNL     1      -1.066  -0.035  -0.472  1.00  0.00           H  
HETATM  112  H48 UNL     1      -0.827   2.178   0.511  1.00  0.00           H  
HETATM  113  H49 UNL     1      -0.014   1.436   1.991  1.00  0.00           H  
HETATM  114  H50 UNL     1       0.688   0.984  -0.962  1.00  0.00           H  
HETATM  115  H51 UNL     1       1.521   2.218   0.146  1.00  0.00           H  
HETATM  116  H52 UNL     1       2.005   1.561   2.199  1.00  0.00           H  
HETATM  117  H53 UNL     1       1.549  -0.040   2.778  1.00  0.00           H  
HETATM  118  H54 UNL     1       3.230   0.271   2.345  1.00  0.00           H  
HETATM  119  H55 UNL     1       5.781  -2.053  -0.314  1.00  0.00           H  
HETATM  120  H56 UNL     1       5.475   1.040   2.184  1.00  0.00           H  
HETATM  121  H57 UNL     1       6.659   1.104   0.791  1.00  0.00           H  
HETATM  122  H58 UNL     1       7.766  -0.865   1.615  1.00  0.00           H  
HETATM  123  H59 UNL     1       6.590  -1.057   2.983  1.00  0.00           H  
HETATM  124  H60 UNL     1       7.320   1.310   3.747  1.00  0.00           H  
HETATM  125  H61 UNL     1       9.294  -0.988   3.541  1.00  0.00           H  
HETATM  126  H62 UNL     1       9.767   0.699   4.119  1.00  0.00           H  
HETATM  127  H63 UNL     1       8.474  -0.160   4.983  1.00  0.00           H  
HETATM  128  H64 UNL     1       8.026   2.255   1.588  1.00  0.00           H  
HETATM  129  H65 UNL     1       9.403   2.207   2.690  1.00  0.00           H  
HETATM  130  H66 UNL     1       9.842   2.588   0.486  1.00  0.00           H  
HETATM  131  H67 UNL     1      10.729   2.119  -2.441  1.00  0.00           H  
HETATM  132  H68 UNL     1       8.991   0.569  -3.261  1.00  0.00           H  
HETATM  133  H69 UNL     1      10.671   0.199  -3.924  1.00  0.00           H  
HETATM  134  H70 UNL     1       9.744  -1.762  -3.066  1.00  0.00           H  
HETATM  135  H71 UNL     1      11.660  -0.442  -1.057  1.00  0.00           H  
HETATM  136  H72 UNL     1      13.427  -0.361  -2.409  1.00  0.00           H  
HETATM  137  H73 UNL     1      12.612   2.462  -0.912  1.00  0.00           H  
HETATM  138  H74 UNL     1      13.756   0.545   0.736  1.00  0.00           H  
HETATM  139  H75 UNL     1      11.782   0.507   1.285  1.00  0.00           H  
HETATM  140  H76 UNL     1      12.932   2.586   1.499  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   46   68
CONECT    3    4   43   69
CONECT    4    5   45   70
CONECT    5    6   71   72
CONECT    6    7   43   73
CONECT    7    8   40   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   38   79
CONECT   11   12   80   81
CONECT   12   13   36   82
CONECT   13   14
CONECT   14   15   23   83
CONECT   15   16
CONECT   16   17   19   84
CONECT   17   18   85   86
CONECT   18   87
CONECT   19   20   21   88
CONECT   20   89
CONECT   21   22   23   90
CONECT   22   91
CONECT   23   24   92
CONECT   24   25
CONECT   25   26   34   93
CONECT   26   27
CONECT   27   28   30   94
CONECT   28   29   95   96
CONECT   29   97
CONECT   30   31   32   98
CONECT   31   99
CONECT   32   33   34  100
CONECT   33  101
CONECT   34   35  102
CONECT   35  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39   40
CONECT   39  108  109  110
CONECT   40   41  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44
CONECT   44  116  117  118
CONECT   45   46
CONECT   46   47   48
CONECT   47  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51   52  124
CONECT   51  125  126  127
CONECT   52   53  128  129
CONECT   53   54
CONECT   54   55   63  130
CONECT   55   56
CONECT   56   57   59  131
CONECT   57   58  132  133
CONECT   58  134
CONECT   59   60   61  135
CONECT   60  136
CONECT   61   62   63  137
CONECT   62  138
CONECT   63   64  139
CONECT   64  140
END
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SMILES for HMDB0301861 (Officinalisnin I)

C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0301861 (Officinalisnin I)

InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H76O19
Average Molecular Weight921.084
Monoisotopic Molecular Weight920.498080227
IUPAC Name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameofficinalisnin I
CAS Registry NumberNot Available
SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
InChI KeySORUXVRKWOHYEO-YGNOLRTQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Oxane
  • Fatty acyl
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP-0.49ALOGPS
logP-1.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.37 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity220.17 m³·mol⁻¹ChemAxon
Polarizability98.64 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+285.62332859911
AllCCS[M+H-H2O]+286.04632859911
AllCCS[M+Na]+285.06132859911
AllCCS[M+NH4]+285.19232859911
AllCCS[M-H]-274.69932859911
AllCCS[M+Na-2H]-280.82532859911
AllCCS[M+HCOO]-287.55432859911
DeepCCS[M+H]+268.65930932474
DeepCCS[M-H]-266.97530932474
DeepCCS[M-2H]-301.00630932474
DeepCCS[M+Na]+274.81630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 10V, Positive-QTOFsplash10-0ki7-0000190705-affa9c903ead00d51c872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 20V, Positive-QTOFsplash10-002e-0120490400-682f3c9850f07e322d8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 40V, Positive-QTOFsplash10-01re-1211290211-8ceed3630734a337534c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 10V, Negative-QTOFsplash10-0gdr-0400155629-6eacc07a2b108275dbf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 20V, Negative-QTOFsplash10-004j-2901171533-4b275715284d6c6ef2ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 40V, Negative-QTOFsplash10-004j-5800291220-0b1d029161e86367f8802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 10V, Positive-QTOFsplash10-00di-0000000329-559fa708a7b45936ac7d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 20V, Positive-QTOFsplash10-006t-2309080526-ef08c07259782b87db892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 40V, Positive-QTOFsplash10-0592-9200150560-40f79cc9bc7a9a4ed8c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 10V, Negative-QTOFsplash10-014i-0000000119-5f06e0b764aff89cfc232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 20V, Negative-QTOFsplash10-0ar0-9200010473-1ec1e707cdf70b7229112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisnin I 40V, Negative-QTOFsplash10-0a4i-9100000310-5d4da3f4ed4b88f16b0b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001531
KNApSAcK IDC00003582
Chemspider ID390465
KEGG Compound IDC08904
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available