Hmdb loader

Showing metabocard for Amaranthussaponin III (HMDB0041230)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:53:44 UTC
Update Date2022-03-07 02:56:56 UTC
HMDB IDHMDB0041230
Secondary Accession Numbers
  • HMDB41230
Metabolite Identification
Common NameAmaranthussaponin III
DescriptionAmaranthussaponin III belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Amaranthussaponin III.
Structure
Data?1563863639
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041230 (Amaranthussaponin III)


  Mrv0541 02241216492D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0041230 (Amaranthussaponin III)

HMDB0041230
     RDKit          3D
Amaranthussaponin III
138145  0  0  0  0  0  0  0  0999 V2000
    8.5656   -0.3236   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189   -0.7565   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -2.1715   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -2.4674   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.5586   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.8527    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.1287    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -1.8717    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -2.1730    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8748    1.5541   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    2.4676   -3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -0.1680   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    0.2295   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252    0.6906   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0125   -1.3440    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    0.1487    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -2.5786   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2797    0.8964   -3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041230 (Amaranthussaponin III)


  Mrv0541 02241216492D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041230

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)

> <INCHI_KEY>
TZCDWUQFJLHHQX-UHFFFAOYSA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.0632

> <EXACT_MASS>
940.466780122

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.46257401332485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.4296820153333346

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800922309094249

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4705465614722684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054958803187

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
225.86990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041230 (Amaranthussaponin III)

HMDB0041230
     RDKit          3D
Amaranthussaponin III
138145  0  0  0  0  0  0  0  0999 V2000
    8.5656   -0.3236   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189   -0.7565   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -2.1715   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -2.4674   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.5586   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.8527    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.1287    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -1.8717    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -2.1730    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037   -3.3106    2.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.0876    3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633   -4.1558    2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025   -3.8903    2.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693   -1.7650    2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   -1.6869    3.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -0.6625    3.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    0.5690    2.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -1.0037    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    0.0547    3.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -1.9557   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.9185   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.4108   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    0.1176   -3.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.7000   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.6252   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    2.4808   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    2.3878   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    2.3805   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    3.8439   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    1.6867    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.0367    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -0.3390    0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.7295   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.9304   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    1.5072    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    1.8390   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    2.6695    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004    4.0521    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    4.4325    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    4.9608    1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514    2.0638    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4920    2.1917    2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    0.5936    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -0.0623    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9539   -1.2338    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -2.3110    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -3.5136    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5438   -3.8677    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2679   -3.6519    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7121   -4.8539    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0589   -2.4802    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3399   -2.5322    0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3537   -1.2243    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0637   -0.0974    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    0.5721    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    0.9335    2.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.0115   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    3.3086   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.9219   -2.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.7610   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    2.0019   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.1403   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    1.5541   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    2.4676   -3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -0.1680   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    0.2295   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252    0.6906   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831   -0.9934   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -2.4515   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3811   -2.7851   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -2.5240   -2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129   -3.4981   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -2.3989    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -3.2045    4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -4.0602    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424   -5.1401    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6112   -4.7341    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -1.7339    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3409   -1.0674    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248   -0.5827    4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    0.4098    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -1.3440    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    0.1487    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -2.5786   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.6938   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.3262   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.7638   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.9193   -3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.1063   -4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    0.8964   -3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.7596    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.1895    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    3.5160   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    3.4656   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    4.3277   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    4.3688   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    3.9598    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    2.3867    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    0.8789    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    1.0626    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.7902    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    2.6665    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    2.4489    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    2.7360   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469    5.9366    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0960    0.2674    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041230 (Amaranthussaponin III)

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      -2.667  -2.695   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -3.465   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.333  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -3.465   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.005   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335  -3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.335   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.336   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.336   3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.323  -4.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.332  -3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.344  -4.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.332  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -0.385   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.336  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.003   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.003   3.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   4.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   5.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.338   1.155   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.003   0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.003  -1.155   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.338  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.338  -3.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.003  -4.235   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.670  -1.155   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.005  -1.925   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -1.155   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.671  -1.925   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -4.235   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.005  -3.465   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.670  -4.235   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.670  -5.775   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.333  -1.155   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   1.155   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.000   1.925   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.333   1.925   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.335  -0.385   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.000  -1.155   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.000  -2.695   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.335  -3.465   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.670  -2.695   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.002  -3.465   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.002  -5.005   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -10.670  -1.155   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.002  -0.385   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.002   1.155   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -14.671  -0.385   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -13.337  -1.155   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337  -2.695   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.671  -3.465   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.437  -2.490   0.000  0.00  0.00           C+0
CONECT    1    2   17   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4                                                            
CONECT    6    7   17   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25   66                                             
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   31                                                       
CONECT   16   17                                                            
CONECT   17    1    6   16   18                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    6   10   19   21                                             
CONECT   21   20   22                                                       
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    9   13   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   14   27   29   34                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   15   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   28   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   40   43   45                                                  
CONECT   45   37   44   46                                                  
CONECT   46   45                                                            
CONECT   47    3   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   53                                                            
CONECT   53   48   52   54                                                  
CONECT   54    4   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   60   62   64                                                  
CONECT   64   57   63   65                                                  
CONECT   65   64                                                            
CONECT   66    9                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0041230 (Amaranthussaponin III)

COMPND    HMDB0041230
HETATM    1  C1  UNL     1       8.566  -0.324  -1.021  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.319  -0.757  -1.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.049  -2.172  -1.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.692  -2.467  -1.819  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.636  -1.559  -1.183  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.723  -1.853   0.264  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.645  -2.129   0.907  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.856  -1.872   1.040  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.873  -2.173   2.416  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.604  -3.311   2.715  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.924  -3.088   3.023  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.763  -4.156   2.312  1.00  0.00           C  
HETATM   13  O4  UNL     1      10.102  -3.890   2.644  1.00  0.00           O  
HETATM   14  C10 UNL     1       8.469  -1.765   2.574  1.00  0.00           C  
HETATM   15  O5  UNL     1       9.796  -1.687   3.009  1.00  0.00           O  
HETATM   16  C11 UNL     1       7.710  -0.662   3.257  1.00  0.00           C  
HETATM   17  O6  UNL     1       7.978   0.569   2.676  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.258  -1.004   3.295  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.427   0.055   3.032  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.260  -1.956  -1.624  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.237  -0.918  -1.907  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.797   0.411  -2.305  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.534   0.118  -3.638  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.879   0.700  -1.327  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.686   1.625  -0.440  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.489   2.481  -0.237  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.490   2.388  -1.352  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.069   2.381  -0.891  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.354   3.844  -0.625  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.211   1.687   0.424  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.566   1.037   0.501  1.00  0.00           C  
HETATM   32  O8  UNL     1      -1.525  -0.339   0.244  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.672   1.730  -0.201  1.00  0.00           C  
HETATM   34  O9  UNL     1      -3.820   0.930  -0.126  1.00  0.00           O  
HETATM   35  C26 UNL     1      -4.821   1.507   0.611  1.00  0.00           C  
HETATM   36  O10 UNL     1      -5.938   1.839  -0.170  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.776   2.670   0.559  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.300   4.052   0.693  1.00  0.00           C  
HETATM   39  O11 UNL     1      -5.228   4.432   0.186  1.00  0.00           O  
HETATM   40  O12 UNL     1      -7.065   4.961   1.401  1.00  0.00           O  
HETATM   41  C29 UNL     1      -7.151   2.064   1.893  1.00  0.00           C  
HETATM   42  O13 UNL     1      -8.492   2.192   2.098  1.00  0.00           O  
HETATM   43  C30 UNL     1      -6.759   0.594   1.867  1.00  0.00           C  
HETATM   44  O14 UNL     1      -7.269  -0.062   0.764  1.00  0.00           O  
HETATM   45  C31 UNL     1      -7.954  -1.234   1.051  1.00  0.00           C  
HETATM   46  O15 UNL     1      -7.274  -2.311   0.435  1.00  0.00           O  
HETATM   47  C32 UNL     1      -7.795  -3.514   0.811  1.00  0.00           C  
HETATM   48  C33 UNL     1      -7.544  -3.868   2.248  1.00  0.00           C  
HETATM   49  C34 UNL     1      -9.268  -3.652   0.466  1.00  0.00           C  
HETATM   50  O16 UNL     1      -9.712  -4.854   0.963  1.00  0.00           O  
HETATM   51  C35 UNL     1     -10.059  -2.480   1.010  1.00  0.00           C  
HETATM   52  O17 UNL     1     -11.340  -2.532   0.463  1.00  0.00           O  
HETATM   53  C36 UNL     1      -9.354  -1.224   0.486  1.00  0.00           C  
HETATM   54  O18 UNL     1     -10.064  -0.097   0.834  1.00  0.00           O  
HETATM   55  C37 UNL     1      -5.206   0.572   1.736  1.00  0.00           C  
HETATM   56  O19 UNL     1      -4.667   0.934   2.958  1.00  0.00           O  
HETATM   57  C38 UNL     1      -2.304   2.011  -1.648  1.00  0.00           C  
HETATM   58  C39 UNL     1      -2.863   3.309  -2.118  1.00  0.00           C  
HETATM   59  C40 UNL     1      -3.039   0.922  -2.464  1.00  0.00           C  
HETATM   60  C41 UNL     1      -0.864   1.761  -1.877  1.00  0.00           C  
HETATM   61  C42 UNL     1      -0.470   2.002  -3.276  1.00  0.00           C  
HETATM   62  C43 UNL     1       0.784   1.140  -3.442  1.00  0.00           C  
HETATM   63  C44 UNL     1       1.875   1.554  -2.523  1.00  0.00           C  
HETATM   64  C45 UNL     1       2.752   2.468  -3.458  1.00  0.00           C  
HETATM   65  C46 UNL     1       5.055  -0.168  -1.464  1.00  0.00           C  
HETATM   66  C47 UNL     1       6.242   0.230  -0.677  1.00  0.00           C  
HETATM   67  H1  UNL     1       8.825   0.691  -0.801  1.00  0.00           H  
HETATM   68  H2  UNL     1       9.383  -0.993  -1.257  1.00  0.00           H  
HETATM   69  H3  UNL     1       7.770  -2.452  -2.148  1.00  0.00           H  
HETATM   70  H4  UNL     1       7.381  -2.785  -0.462  1.00  0.00           H  
HETATM   71  H5  UNL     1       5.564  -2.524  -2.912  1.00  0.00           H  
HETATM   72  H6  UNL     1       5.413  -3.498  -1.440  1.00  0.00           H  
HETATM   73  H7  UNL     1       4.801  -2.399   2.711  1.00  0.00           H  
HETATM   74  H8  UNL     1       8.160  -3.204   4.120  1.00  0.00           H  
HETATM   75  H9  UNL     1       8.650  -4.060   1.220  1.00  0.00           H  
HETATM   76  H10 UNL     1       8.442  -5.140   2.666  1.00  0.00           H  
HETATM   77  H11 UNL     1      10.611  -4.734   2.631  1.00  0.00           H  
HETATM   78  H12 UNL     1       8.412  -1.734   1.482  1.00  0.00           H  
HETATM   79  H13 UNL     1      10.341  -1.067   2.443  1.00  0.00           H  
HETATM   80  H14 UNL     1       8.125  -0.583   4.305  1.00  0.00           H  
HETATM   81  H15 UNL     1       8.356   0.410   1.768  1.00  0.00           H  
HETATM   82  H16 UNL     1       6.012  -1.344   4.343  1.00  0.00           H  
HETATM   83  H17 UNL     1       4.692   0.149   3.698  1.00  0.00           H  
HETATM   84  H18 UNL     1       3.420  -2.579  -2.557  1.00  0.00           H  
HETATM   85  H19 UNL     1       2.816  -2.694  -0.911  1.00  0.00           H  
HETATM   86  H20 UNL     1       1.590  -1.326  -2.723  1.00  0.00           H  
HETATM   87  H21 UNL     1       1.562  -0.764  -1.043  1.00  0.00           H  
HETATM   88  H22 UNL     1       3.930  -0.919  -3.621  1.00  0.00           H  
HETATM   89  H23 UNL     1       2.807   0.106  -4.479  1.00  0.00           H  
HETATM   90  H24 UNL     1       4.280   0.896  -3.867  1.00  0.00           H  
HETATM   91  H25 UNL     1       4.571   1.760   0.244  1.00  0.00           H  
HETATM   92  H26 UNL     1       2.041   2.190   0.749  1.00  0.00           H  
HETATM   93  H27 UNL     1       2.954   3.516  -0.130  1.00  0.00           H  
HETATM   94  H28 UNL     1       1.590   3.466  -1.789  1.00  0.00           H  
HETATM   95  H29 UNL     1       0.622   4.328  -0.290  1.00  0.00           H  
HETATM   96  H30 UNL     1      -0.591   4.369  -1.547  1.00  0.00           H  
HETATM   97  H31 UNL     1      -1.002   3.960   0.229  1.00  0.00           H  
HETATM   98  H32 UNL     1      -0.148   2.387   1.287  1.00  0.00           H  
HETATM   99  H33 UNL     1       0.506   0.879   0.667  1.00  0.00           H  
HETATM  100  H34 UNL     1      -1.862   1.063   1.598  1.00  0.00           H  
HETATM  101  H35 UNL     1      -0.859  -0.790   0.794  1.00  0.00           H  
HETATM  102  H36 UNL     1      -2.910   2.666   0.340  1.00  0.00           H  
HETATM  103  H37 UNL     1      -4.440   2.449   1.050  1.00  0.00           H  
HETATM  104  H38 UNL     1      -7.730   2.736  -0.048  1.00  0.00           H  
HETATM  105  H39 UNL     1      -6.747   5.937   1.539  1.00  0.00           H  
HETATM  106  H40 UNL     1      -6.531   2.537   2.703  1.00  0.00           H  
HETATM  107  H41 UNL     1      -8.757   3.130   2.260  1.00  0.00           H  
HETATM  108  H42 UNL     1      -6.983   0.094   2.807  1.00  0.00           H  
HETATM  109  H43 UNL     1      -8.022  -1.445   2.137  1.00  0.00           H  
HETATM  110  H44 UNL     1      -7.284  -4.304   0.186  1.00  0.00           H  
HETATM  111  H45 UNL     1      -6.610  -3.445   2.613  1.00  0.00           H  
HETATM  112  H46 UNL     1      -7.459  -4.986   2.377  1.00  0.00           H  
HETATM  113  H47 UNL     1      -8.385  -3.521   2.885  1.00  0.00           H  
HETATM  114  H48 UNL     1      -9.395  -3.634  -0.629  1.00  0.00           H  
HETATM  115  H49 UNL     1     -10.668  -4.991   0.709  1.00  0.00           H  
HETATM  116  H50 UNL     1     -10.146  -2.474   2.102  1.00  0.00           H  
HETATM  117  H51 UNL     1     -11.284  -2.350  -0.520  1.00  0.00           H  
HETATM  118  H52 UNL     1      -9.320  -1.359  -0.636  1.00  0.00           H  
HETATM  119  H53 UNL     1      -9.898   0.599   0.166  1.00  0.00           H  
HETATM  120  H54 UNL     1      -4.956  -0.484   1.543  1.00  0.00           H  
HETATM  121  H55 UNL     1      -5.321   1.087   3.662  1.00  0.00           H  
HETATM  122  H56 UNL     1      -2.362   3.714  -3.017  1.00  0.00           H  
HETATM  123  H57 UNL     1      -3.941   3.207  -2.460  1.00  0.00           H  
HETATM  124  H58 UNL     1      -2.930   4.023  -1.272  1.00  0.00           H  
HETATM  125  H59 UNL     1      -2.459   0.002  -2.489  1.00  0.00           H  
HETATM  126  H60 UNL     1      -3.205   1.276  -3.502  1.00  0.00           H  
HETATM  127  H61 UNL     1      -4.073   0.758  -2.046  1.00  0.00           H  
HETATM  128  H62 UNL     1      -0.748   0.638  -1.706  1.00  0.00           H  
HETATM  129  H63 UNL     1      -1.232   1.576  -3.958  1.00  0.00           H  
HETATM  130  H64 UNL     1      -0.297   3.030  -3.584  1.00  0.00           H  
HETATM  131  H65 UNL     1       1.006   1.216  -4.527  1.00  0.00           H  
HETATM  132  H66 UNL     1       0.417   0.114  -3.269  1.00  0.00           H  
HETATM  133  H67 UNL     1       2.176   3.435  -3.451  1.00  0.00           H  
HETATM  134  H68 UNL     1       3.723   2.651  -3.012  1.00  0.00           H  
HETATM  135  H69 UNL     1       2.753   2.110  -4.477  1.00  0.00           H  
HETATM  136  H70 UNL     1       5.380  -0.132  -2.537  1.00  0.00           H  
HETATM  137  H71 UNL     1       6.564   1.266  -1.029  1.00  0.00           H  
HETATM  138  H72 UNL     1       6.096   0.267   0.393  1.00  0.00           H  
CONECT    1    2    2   67   68
CONECT    2    3   66
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   20   65
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   73
CONECT   10   11
CONECT   11   12   14   74
CONECT   12   13   75   76
CONECT   13   77
CONECT   14   15   16   78
CONECT   15   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   82
CONECT   19   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   24   63
CONECT   23   88   89   90
CONECT   24   25   25   65
CONECT   25   26   91
CONECT   26   27   92   93
CONECT   27   28   63   94
CONECT   28   29   30   60
CONECT   29   95   96   97
CONECT   30   31   98   99
CONECT   31   32   33  100
CONECT   32  101
CONECT   33   34   57  102
CONECT   34   35
CONECT   35   36   55  103
CONECT   36   37
CONECT   37   38   41  104
CONECT   38   39   39   40
CONECT   40  105
CONECT   41   42   43  106
CONECT   42  107
CONECT   43   44   55  108
CONECT   44   45
CONECT   45   46   53  109
CONECT   46   47
CONECT   47   48   49  110
CONECT   48  111  112  113
CONECT   49   50   51  114
CONECT   50  115
CONECT   51   52   53  116
CONECT   52  117
CONECT   53   54  118
CONECT   54  119
CONECT   55   56  120
CONECT   56  121
CONECT   57   58   59   60
CONECT   58  122  123  124
CONECT   59  125  126  127
CONECT   60   61  128
CONECT   61   62  129  130
CONECT   62   63  131  132
CONECT   63   64
CONECT   64  133  134  135
CONECT   65   66  136
CONECT   66  137  138
END
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SMILES for HMDB0041230 (Amaranthussaponin III)

CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0041230 (Amaranthussaponin III)

InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC47H72O19
Average Molecular Weight941.0632
Monoisotopic Molecular Weight940.466780122
IUPAC Name3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number139742-11-3
SMILES
CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)
InChI KeyTZCDWUQFJLHHQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpenoid
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Hydroxy acid
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP1ALOGPS
logP0.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity225.87 m³·mol⁻¹ChemAxon
Polarizability99.46 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
DeepCCS[M+H]+291.19930932474
DeepCCS[M-H]-288.93830932474
DeepCCS[M-2H]-322.31730932474
DeepCCS[M+Na]+297.11230932474
AllCCS[M+H]+292.732859911
AllCCS[M+H-H2O]+293.132859911
AllCCS[M+NH4]+292.332859911
AllCCS[M+Na]+292.232859911
AllCCS[M-H]-258.432859911
AllCCS[M+Na-2H]-264.432859911
AllCCS[M+HCOO]-271.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 10V, Positive-QTOFsplash10-03mi-0200205903-fef0b280c6d7739cd3762015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 20V, Positive-QTOFsplash10-0rmi-0300409500-993a81d9a325370fea0e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 40V, Positive-QTOFsplash10-0arr-2600819201-a250cf24f3b4b56594a52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 10V, Positive-QTOFsplash10-03mi-0200205903-fef0b280c6d7739cd3762015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 20V, Positive-QTOFsplash10-0rmi-0300409500-993a81d9a325370fea0e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 40V, Positive-QTOFsplash10-0arr-2600819201-a250cf24f3b4b56594a52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 10V, Negative-QTOFsplash10-05w0-1300013916-a8e477904bfbeaeddf082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 20V, Negative-QTOFsplash10-0300-5700127903-ff6d8115ef7a5fee6a072015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 40V, Negative-QTOFsplash10-02ta-9800407200-706b296cac5e17c6c2ab2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 10V, Negative-QTOFsplash10-05w0-1300013916-a8e477904bfbeaeddf082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 20V, Negative-QTOFsplash10-0300-5700127903-ff6d8115ef7a5fee6a072015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 40V, Negative-QTOFsplash10-02ta-9800407200-706b296cac5e17c6c2ab2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 10V, Positive-QTOFsplash10-002f-0000003908-a1c8e7893139837ac4962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 20V, Positive-QTOFsplash10-003r-0200138901-c16b8112dd3fdd655bfd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 40V, Positive-QTOFsplash10-052o-9301302301-b43db6a428c8d9b433b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 10V, Negative-QTOFsplash10-000i-0100000219-580f05c424ba8c5d45732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 20V, Negative-QTOFsplash10-00g1-3400022394-73d787c785c4814b12262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin III 40V, Negative-QTOFsplash10-0670-8300529450-5837ec62a2261b1afa0c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB021132
KNApSAcK IDC00054789
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753078
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1890671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.