Hmdb loader

Showing metabocard for Amaranthussaponin II (HMDB0041352)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:01:34 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041352
Secondary Accession Numbers
  • HMDB41352
Metabolite Identification
Common NameAmaranthussaponin II
DescriptionAmaranthussaponin II belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Amaranthussaponin II.
Structure
Data?1563863653
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041352 (Amaranthussaponin II)


  Mrv0541 05061312362D          

 68 75  0  0  0  0            999 V2000
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    0.9908    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0041352 (Amaranthussaponin II)

HMDB0041352
     RDKit          3D
Amaranthussaponin II
142149  0  0  0  0  0  0  0  0999 V2000
   10.9025    3.1422   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737    1.9604   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152    1.4018   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8425    0.4206    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8915   -0.5256    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -0.6905    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -0.3148    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    1.0615    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -0.9910    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.9032    0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.2596    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -1.2383    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8601   -0.7160   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.1702   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2773    0.3311   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7751   -2.6667    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -2.3162    3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273   -2.5295    4.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.7757    4.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487   -2.1165    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   -2.8962    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -0.2382    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011   -1.4769    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010   -0.3928   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666   -0.9433   -1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134    0.9781   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529    0.9882   -2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    3.7057   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8114    2.7121   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944    3.8031   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4943    2.2779    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    0.9222    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    0.0054    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.5110   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    1.5555    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -0.4896    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.1295    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -2.1013    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.2474    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.4287    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.5345    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.5566   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.4934   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.1418   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7307    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041352 (Amaranthussaponin II)


  Mrv0541 05061312362D          

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M  END
> <DATABASE_ID>
HMDB0041352

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61)

> <INCHI_KEY>
MMFXDLCKZVIKRE-UHFFFAOYSA-N

> <FORMULA>
C48H74O20

> <MOLECULAR_WEIGHT>
971.0892

> <EXACT_MASS>
970.477344808

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
102.73605574297501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.110451293000001

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800915254160646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371417969950075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054958803187

> <JCHEM_POLAR_SURFACE_AREA>
329.11999999999995

> <JCHEM_REFRACTIVITY>
231.35930000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041352 (Amaranthussaponin II)

HMDB0041352
     RDKit          3D
Amaranthussaponin II
142149  0  0  0  0  0  0  0  0999 V2000
   10.9025    3.1422   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737    1.9604   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152    1.4018   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8425    0.4206    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8915   -0.5256    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -0.6905    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -0.3148    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    1.0615    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -0.9910    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.9032    0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.2596    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -1.2383    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -0.6830    2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -1.7640    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.7160   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.1702   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    0.6173    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    1.7483   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.6638   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.3311   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.2866   -2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.7353   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.5981    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -0.8053    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.4401   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.6819   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -1.8979    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176   -2.8361    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -4.1886    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5937   -2.5044    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1135   -3.1288   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470   -1.8454   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749   -0.6804   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858    0.4606   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628    1.3455   -2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474    0.5463   -0.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344    1.5533   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8389    0.9590   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9237    1.7989   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200    2.9289   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7204    2.4570   -3.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1477    2.2819    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7758    3.5353    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9501    2.2870    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0226    3.4547    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6319    2.3236    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667    3.6248    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -0.6022   -2.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.7084   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    0.2311   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.5917   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.8668    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    2.1293    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.3128   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.9130   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -2.3494    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -2.6667    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -2.3162    3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273   -2.5295    4.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.7757    4.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487   -2.1165    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   -2.8962    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -0.2382    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011   -1.4769    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010   -0.3928   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666   -0.9433   -1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134    0.9781   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529    0.9882   -2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    3.7057   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8114    2.7121   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944    3.8031   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4943    2.2779    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    0.9222    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    0.0054    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.5110   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    1.5555    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -0.4896    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.1295    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -2.1013    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.2474    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.4287    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.5345    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.5566   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.4934   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.1418   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7307    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.6911   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    1.9018   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.4845   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.9571    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.7102   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.7875   -3.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.9991   -2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -1.7256   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.4045    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -1.4174    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2534    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    0.1696    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.5198    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -1.6555    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -4.0573    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848   -4.9517    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700   -4.4955    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3616   -2.8112    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -3.1082    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838   -1.4418    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101   -3.9106   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -3.3939   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -1.9318   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638   -1.6342   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    2.2485   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092    1.2036   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7103    3.5874   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9529    3.5808   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8050    2.1888   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9796    1.4360    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7832    3.4106    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813    1.8381    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361    3.5258    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -1.4434   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    0.2944   -3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.7768   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.6558   -3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.7042   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.7563   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    2.4595   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.0847    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.0829    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    3.0216    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    2.0873   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1715   -2.4576   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872    0.4253    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609   -2.1807    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5803   -1.0688   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0237   -1.2854   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0368    1.2502   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724    0.5237   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0041352 (Amaranthussaponin II)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.499  -0.821   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.833  -1.591   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.832  -0.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.502  -1.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.836  -0.821   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.836   0.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.849   2.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.502   1.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.502   3.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.836   3.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.169   3.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.503   3.799   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.503   5.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.170   5.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.170   3.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.837   3.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.837   1.489   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.503   0.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.169   1.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.169  -0.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.888  -2.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.165  -1.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.442  -2.950   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.258  -4.257   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.832   2.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.832   0.719   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.165   1.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.499   0.719   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.833   1.489   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.114   7.469   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.837   6.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.560   7.469   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.504   3.029   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.170   2.259   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.170   0.719   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.166  -0.821   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.166   0.719   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.500   1.489   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.834   0.719   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.834  -0.821   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.500  -1.591   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.500  -3.131   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.167  -1.591   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.167   1.489   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.500   3.029   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.834   3.799   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.501  -0.821   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.501   0.719   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -12.835   1.489   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.168   0.719   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.168  -0.821   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.835  -1.591   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.835  -3.131   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -15.502  -1.591   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.502   1.489   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.835   3.029   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.504  -0.051   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.504  -1.591   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.838  -2.361   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.172  -1.591   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.172  -0.051   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.838   0.719   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       7.170  -2.361   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.838  -3.901   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.505  -2.361   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.505   0.719   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.505   2.259   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.166   3.799   0.000  0.00  0.00           O+0
CONECT    1    2   22   28                                                  
CONECT    2    1   36                                                       
CONECT    3    4   22   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   31                                                       
CONECT   14   15   31                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    6   11   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    3   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    3    8   25   27                                             
CONECT   27   26   28                                                       
CONECT   28    1   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   13   14   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   16   33   35                                                  
CONECT   35   34   57                                                       
CONECT   36    2   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   36   40   42                                                  
CONECT   42   41                                                            
CONECT   43   40   47                                                       
CONECT   44   39                                                            
CONECT   45   38   46   68                                                  
CONECT   46   45                                                            
CONECT   47   43   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   35   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   57   61                                                       
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   61   67                                                       
CONECT   67   66                                                            
CONECT   68   45                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
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3D PDB for HMDB0041352 (Amaranthussaponin II)

COMPND    HMDB0041352
HETATM    1  C1  UNL     1      10.903   3.142  -1.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.074   1.960  -0.474  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.815   1.402  -0.261  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.842   0.421   0.721  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.891  -0.526   0.438  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.933  -0.691   1.450  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.598  -0.315   0.874  1.00  0.00           C  
HETATM    8  O3  UNL     1       6.433   1.062   1.094  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.448  -0.991   1.564  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.286  -0.903   0.782  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.238  -0.260   1.392  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.152  -1.238   1.826  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.449  -0.683   2.884  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.351  -1.764   0.705  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.860  -0.716  -0.279  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.482  -1.170  -1.583  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.283   0.617   0.212  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.735   1.748  -0.594  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.746   1.664  -0.710  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.277   0.331  -1.218  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.851   0.287  -2.695  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.655  -0.735  -0.373  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.222  -0.598   1.022  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.736  -0.805   0.944  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.425  -0.440  -0.089  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.927  -0.682  -0.112  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.139  -1.898   0.752  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.218  -2.836   0.434  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.847  -4.189   1.078  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.594  -2.504   0.869  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.113  -3.129  -1.072  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.547  -1.845  -1.690  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.575  -0.680  -1.417  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.586   0.461  -1.538  1.00  0.00           C  
HETATM   35  O6  UNL     1      -6.463   1.345  -2.428  1.00  0.00           O  
HETATM   36  O7  UNL     1      -7.647   0.546  -0.681  1.00  0.00           O  
HETATM   37  C30 UNL     1      -8.634   1.553  -0.693  1.00  0.00           C  
HETATM   38  O8  UNL     1      -9.839   0.959  -0.992  1.00  0.00           O  
HETATM   39  C31 UNL     1     -10.924   1.799  -0.963  1.00  0.00           C  
HETATM   40  C32 UNL     1     -10.820   2.929  -1.968  1.00  0.00           C  
HETATM   41  O9  UNL     1     -10.720   2.457  -3.268  1.00  0.00           O  
HETATM   42  C33 UNL     1     -11.148   2.282   0.427  1.00  0.00           C  
HETATM   43  O10 UNL     1     -11.776   3.535   0.371  1.00  0.00           O  
HETATM   44  C34 UNL     1      -9.950   2.287   1.313  1.00  0.00           C  
HETATM   45  O11 UNL     1     -10.023   3.455   2.101  1.00  0.00           O  
HETATM   46  C35 UNL     1      -8.632   2.324   0.594  1.00  0.00           C  
HETATM   47  O12 UNL     1      -8.167   3.625   0.404  1.00  0.00           O  
HETATM   48  C36 UNL     1      -4.704  -0.602  -2.623  1.00  0.00           C  
HETATM   49  C37 UNL     1      -3.225  -0.708  -2.356  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.756   0.231  -1.238  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.396   1.592  -1.478  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.691   0.867   0.590  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.593   2.129   1.526  1.00  0.00           C  
HETATM   54  C42 UNL     1       3.607   1.313  -0.464  1.00  0.00           C  
HETATM   55  O13 UNL     1       3.655   0.913  -1.613  1.00  0.00           O  
HETATM   56  O14 UNL     1       5.720  -2.349   1.643  1.00  0.00           O  
HETATM   57  C43 UNL     1       6.775  -2.667   2.454  1.00  0.00           C  
HETATM   58  C44 UNL     1       6.577  -2.316   3.876  1.00  0.00           C  
HETATM   59  O15 UNL     1       7.527  -2.530   4.699  1.00  0.00           O  
HETATM   60  O16 UNL     1       5.430  -1.776   4.372  1.00  0.00           O  
HETATM   61  C45 UNL     1       8.049  -2.117   1.903  1.00  0.00           C  
HETATM   62  O17 UNL     1       8.397  -2.896   0.784  1.00  0.00           O  
HETATM   63  C46 UNL     1      11.215  -0.238   0.786  1.00  0.00           C  
HETATM   64  O18 UNL     1      11.201  -1.477   1.375  1.00  0.00           O  
HETATM   65  C47 UNL     1      11.701  -0.393  -0.637  1.00  0.00           C  
HETATM   66  O19 UNL     1      10.667  -0.943  -1.393  1.00  0.00           O  
HETATM   67  C48 UNL     1      12.013   0.978  -1.168  1.00  0.00           C  
HETATM   68  O20 UNL     1      11.853   0.988  -2.545  1.00  0.00           O  
HETATM   69  H1  UNL     1       9.972   3.706  -1.179  1.00  0.00           H  
HETATM   70  H2  UNL     1      10.811   2.712  -2.438  1.00  0.00           H  
HETATM   71  H3  UNL     1      11.794   3.803  -1.394  1.00  0.00           H  
HETATM   72  H4  UNL     1      11.494   2.278   0.501  1.00  0.00           H  
HETATM   73  H5  UNL     1       9.712   0.922   1.705  1.00  0.00           H  
HETATM   74  H6  UNL     1       8.139   0.005   2.302  1.00  0.00           H  
HETATM   75  H7  UNL     1       6.532  -0.511  -0.213  1.00  0.00           H  
HETATM   76  H8  UNL     1       6.623   1.555   0.265  1.00  0.00           H  
HETATM   77  H9  UNL     1       5.317  -0.490   2.535  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.626   0.130   2.363  1.00  0.00           H  
HETATM   79  H11 UNL     1       2.711  -2.101   2.276  1.00  0.00           H  
HETATM   80  H12 UNL     1       1.438  -1.247   3.700  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.572  -2.429   1.107  1.00  0.00           H  
HETATM   82  H14 UNL     1       2.028  -2.535   0.180  1.00  0.00           H  
HETATM   83  H15 UNL     1       2.532  -1.557  -1.383  1.00  0.00           H  
HETATM   84  H16 UNL     1       1.562  -0.493  -2.388  1.00  0.00           H  
HETATM   85  H17 UNL     1       0.953  -2.142  -1.845  1.00  0.00           H  
HETATM   86  H18 UNL     1       0.718   0.731   1.214  1.00  0.00           H  
HETATM   87  H19 UNL     1       0.937   2.691  -0.005  1.00  0.00           H  
HETATM   88  H20 UNL     1       1.259   1.902  -1.556  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.982   2.484  -1.451  1.00  0.00           H  
HETATM   90  H22 UNL     1      -1.211   1.957   0.225  1.00  0.00           H  
HETATM   91  H23 UNL     1      -0.726  -0.710  -3.096  1.00  0.00           H  
HETATM   92  H24 UNL     1      -1.631   0.787  -3.350  1.00  0.00           H  
HETATM   93  H25 UNL     1      -0.001   0.999  -2.865  1.00  0.00           H  
HETATM   94  H26 UNL     1      -0.921  -1.726  -0.778  1.00  0.00           H  
HETATM   95  H27 UNL     1      -1.152   0.405   1.444  1.00  0.00           H  
HETATM   96  H28 UNL     1      -0.896  -1.417   1.670  1.00  0.00           H  
HETATM   97  H29 UNL     1      -3.215  -1.253   1.794  1.00  0.00           H  
HETATM   98  H30 UNL     1      -5.310   0.170   0.497  1.00  0.00           H  
HETATM   99  H31 UNL     1      -4.189  -2.520   0.657  1.00  0.00           H  
HETATM  100  H32 UNL     1      -5.200  -1.656   1.833  1.00  0.00           H  
HETATM  101  H33 UNL     1      -5.654  -4.057   2.169  1.00  0.00           H  
HETATM  102  H34 UNL     1      -6.585  -4.952   0.842  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.870  -4.495   0.630  1.00  0.00           H  
HETATM  104  H36 UNL     1      -8.362  -2.811   0.131  1.00  0.00           H  
HETATM  105  H37 UNL     1      -7.845  -3.108   1.795  1.00  0.00           H  
HETATM  106  H38 UNL     1      -7.684  -1.442   1.182  1.00  0.00           H  
HETATM  107  H39 UNL     1      -6.810  -3.911  -1.368  1.00  0.00           H  
HETATM  108  H40 UNL     1      -5.063  -3.394  -1.279  1.00  0.00           H  
HETATM  109  H41 UNL     1      -6.695  -1.932  -2.787  1.00  0.00           H  
HETATM  110  H42 UNL     1      -7.564  -1.634  -1.287  1.00  0.00           H  
HETATM  111  H43 UNL     1      -8.358   2.249  -1.517  1.00  0.00           H  
HETATM  112  H44 UNL     1     -11.809   1.204  -1.276  1.00  0.00           H  
HETATM  113  H45 UNL     1     -11.710   3.587  -1.932  1.00  0.00           H  
HETATM  114  H46 UNL     1      -9.953   3.581  -1.695  1.00  0.00           H  
HETATM  115  H47 UNL     1      -9.805   2.189  -3.514  1.00  0.00           H  
HETATM  116  H48 UNL     1     -11.911   1.604   0.910  1.00  0.00           H  
HETATM  117  H49 UNL     1     -12.665   3.447  -0.040  1.00  0.00           H  
HETATM  118  H50 UNL     1      -9.980   1.436   2.057  1.00  0.00           H  
HETATM  119  H51 UNL     1     -10.783   3.411   2.748  1.00  0.00           H  
HETATM  120  H52 UNL     1      -7.881   1.838   1.282  1.00  0.00           H  
HETATM  121  H53 UNL     1      -7.236   3.526   0.044  1.00  0.00           H  
HETATM  122  H54 UNL     1      -4.895  -1.443  -3.363  1.00  0.00           H  
HETATM  123  H55 UNL     1      -4.858   0.294  -3.254  1.00  0.00           H  
HETATM  124  H56 UNL     1      -3.100  -1.777  -1.980  1.00  0.00           H  
HETATM  125  H57 UNL     1      -2.712  -0.656  -3.288  1.00  0.00           H  
HETATM  126  H58 UNL     1      -4.269   1.704  -0.755  1.00  0.00           H  
HETATM  127  H59 UNL     1      -3.693   1.756  -2.529  1.00  0.00           H  
HETATM  128  H60 UNL     1      -2.777   2.459  -1.205  1.00  0.00           H  
HETATM  129  H61 UNL     1       3.463   2.085   2.211  1.00  0.00           H  
HETATM  130  H62 UNL     1       1.653   2.083   2.079  1.00  0.00           H  
HETATM  131  H63 UNL     1       2.720   3.022   0.895  1.00  0.00           H  
HETATM  132  H64 UNL     1       4.342   2.087  -0.236  1.00  0.00           H  
HETATM  133  H65 UNL     1       6.857  -3.808   2.381  1.00  0.00           H  
HETATM  134  H66 UNL     1       4.519  -2.240   4.257  1.00  0.00           H  
HETATM  135  H67 UNL     1       8.876  -2.150   2.657  1.00  0.00           H  
HETATM  136  H68 UNL     1       8.171  -2.458  -0.068  1.00  0.00           H  
HETATM  137  H69 UNL     1      11.887   0.425   1.378  1.00  0.00           H  
HETATM  138  H70 UNL     1      11.261  -2.181   0.713  1.00  0.00           H  
HETATM  139  H71 UNL     1      12.580  -1.069  -0.643  1.00  0.00           H  
HETATM  140  H72 UNL     1      11.024  -1.285  -2.272  1.00  0.00           H  
HETATM  141  H73 UNL     1      13.037   1.250  -0.896  1.00  0.00           H  
HETATM  142  H74 UNL     1      12.672   0.524  -2.904  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   67   72
CONECT    3    4
CONECT    4    5   63   73
CONECT    5    6
CONECT    6    7   61   74
CONECT    7    8    9   75
CONECT    8   76
CONECT    9   10   56   77
CONECT   10   11
CONECT   11   12   52   78
CONECT   12   13   14   79
CONECT   13   80
CONECT   14   15   81   82
CONECT   15   16   17   22
CONECT   16   83   84   85
CONECT   17   18   52   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   22   50
CONECT   21   91   92   93
CONECT   22   23   94
CONECT   23   24   95   96
CONECT   24   25   25   97
CONECT   25   26   50
CONECT   26   27   33   98
CONECT   27   28   99  100
CONECT   28   29   30   31
CONECT   29  101  102  103
CONECT   30  104  105  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34   48
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   46  111
CONECT   38   39
CONECT   39   40   42  112
CONECT   40   41  113  114
CONECT   41  115
CONECT   42   43   44  116
CONECT   43  117
CONECT   44   45   46  118
CONECT   45  119
CONECT   46   47  120
CONECT   47  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51
CONECT   51  126  127  128
CONECT   52   53   54
CONECT   53  129  130  131
CONECT   54   55   55  132
CONECT   56   57
CONECT   57   58   61  133
CONECT   58   59   59   60
CONECT   60  134
CONECT   61   62  135
CONECT   62  136
CONECT   63   64   65  137
CONECT   64  138
CONECT   65   66   67  139
CONECT   66  140
CONECT   67   68  141
CONECT   68  142
END
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SMILES for HMDB0041352 (Amaranthussaponin II)

CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0041352 (Amaranthussaponin II)

InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC48H74O20
Average Molecular Weight971.0892
Monoisotopic Molecular Weight970.477344808
IUPAC Name6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number139742-10-2
SMILES
CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61)
InChI KeyMMFXDLCKZVIKRE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Hydroxysteroid
  • 12-hydroxysteroid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Beta-hydroxy acid
  • Oxane
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Pyran
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aldehyde
  • 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 Solubility19.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP1.4ALOGPS
logP0.11ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area329.12 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity231.36 m³·mol⁻¹ChemAxon
Polarizability102.74 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]+294.23430932474
DeepCCS[M-H]-292.0130932474
DeepCCS[M-2H]-325.45130932474
DeepCCS[M+Na]+300.14730932474
AllCCS[M+H]+300.932859911
AllCCS[M+H-H2O]+301.332859911
AllCCS[M+NH4]+300.532859911
AllCCS[M+Na]+300.432859911
AllCCS[M-H]-263.832859911
AllCCS[M+Na-2H]-269.932859911
AllCCS[M+HCOO]-276.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 10V, Positive-QTOFsplash10-0r03-0400409676-e33889313fa3706360202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 20V, Positive-QTOFsplash10-06s2-0300409140-9c0d6ec2d294e32a0aa52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 40V, Positive-QTOFsplash10-03ds-1500609021-14a1197d46ec57d656a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 10V, Negative-QTOFsplash10-11p1-0300003559-6fb7d3d1cddc624e19b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 20V, Negative-QTOFsplash10-0nmj-4600109444-cf3d3a16f508ce29bb6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 40V, Negative-QTOFsplash10-01r2-8710229400-4347b31b50180699cdce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 10V, Positive-QTOFsplash10-00di-0000001239-121e60b0d72e29532aef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 20V, Positive-QTOFsplash10-0bvi-0200007291-de2ddfed28b8d607eb892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 40V, Positive-QTOFsplash10-00au-9817405133-d6cfb0aa6f7b949f560a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 10V, Negative-QTOFsplash10-014i-0100000129-f2742f4addd7dc642edd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 20V, Negative-QTOFsplash10-0pvi-3200003296-8ba6641164d0e655daa62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin II 40V, Negative-QTOFsplash10-0a6s-7300006590-df0d0c3a94bcf8f183ac2021-09-24Wishart 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 IDFDB021275
KNApSAcK IDC00038429
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753116
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891601
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.