Hmdb loader

Showing metabocard for Amaranthussaponin IV (HMDB0041344)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:00:59 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041344
Secondary Accession Numbers
  • HMDB41344
Metabolite Identification
Common NameAmaranthussaponin IV
DescriptionAmaranthussaponin IV belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on Amaranthussaponin IV.
Structure
Data?1563863652
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041344 (Amaranthussaponin IV)


  Mrv0541 05061312352D          

 67 74  0  0  0  0            999 V2000
   -0.7150   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7149   -1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.7034    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 HMDB0041344 (Amaranthussaponin IV)

HMDB0041344
     RDKit          3D
Amaranthussaponin IV
137144  0  0  0  0  0  0  0  0999 V2000
    5.6527   -4.3876   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -3.1436   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -2.3007   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.9055   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.3614   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -0.5321    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -1.1676    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1147    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    0.0479    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -0.6183   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1705    0.0892   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455    0.5230   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872    1.3432   -2.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    1.2419   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5952    1.3102    2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810    1.0964    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.3958    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    0.6243   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    1.0374   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2597    0.2688    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.4914    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.8176    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.5652    3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.6261    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.1632    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.3876    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.8354   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    2.3153   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -1.1375    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -2.6099    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -4.8650   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -5.0087   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472   -2.7109   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862   -2.2300   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5514   -0.5979    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9612   -0.5999   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545   -0.3786   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5840    1.2796   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076    1.8119   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474   -0.2827    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    2.8477   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7694    2.9657    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    2.0198    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    0.7983    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    1.5696   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    1.5966    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    2.4997    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    1.1705    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041344 (Amaranthussaponin IV)


  Mrv0541 05061312352D          

 67 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041344

> <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=O)OC(C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60)

> <INCHI_KEY>
LDBTUYKNDDNDJO-UHFFFAOYSA-N

> <FORMULA>
C47H70O20

> <MOLECULAR_WEIGHT>
955.0467

> <EXACT_MASS>
954.44604468

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
99.6023390599062

> <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,14b-tetramethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.5372416380000006

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800915253270185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371417969950075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054958803187

> <JCHEM_POLAR_SURFACE_AREA>
329.12000000000006

> <JCHEM_REFRACTIVITY>
226.66170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-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}-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 HMDB0041344 (Amaranthussaponin IV)

HMDB0041344
     RDKit          3D
Amaranthussaponin IV
137144  0  0  0  0  0  0  0  0999 V2000
    5.6527   -4.3876   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -3.1436   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -2.3007   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.9055   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.3614   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -0.5321    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -1.1676    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1147    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    0.0479    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -0.6183   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1705    0.0892   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455    0.5230   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872    1.3432   -2.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    1.2419   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9397    0.7094    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176    2.1418    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8321    2.9418    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0913    1.3829    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952    1.3102    2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810    1.0964    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.3958    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    0.6243   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    1.0374   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -0.8194   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -1.6766   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -1.3159   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.0445   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    0.0693   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.9646   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -1.2968   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.2943   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -1.4150   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.1535    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -0.6657    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.0331    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    0.5275    1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -0.2718    2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -0.6011    3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654   -1.3386    4.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.0983    3.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4522   -1.5246    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541   -1.9717    2.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035   -1.1208    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088    0.1108    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6706    0.1323   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7082    1.0270   -1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8715    0.7945   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0024    1.8907   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0913    0.8182   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0767    1.6037   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7068    1.4371    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8184    1.5011    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6542    0.5609    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2300   -0.5533    1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -0.9689   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289   -2.2591   -0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.2688    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.4914    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.8176    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.5652    3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.6261    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.1632    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.3876    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.8354   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    2.3153   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -1.1375    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -2.6099    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -4.8650   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -5.0087   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472   -2.7109   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862   -2.2300   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -0.2995   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -1.1316   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514   -0.5979    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9612   -0.5999   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545   -0.3786   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    1.1058   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    1.2796   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076    1.8119   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474   -0.2827    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    2.8477   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7694    2.9657    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    2.0198    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    0.7983    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    1.5696   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    1.5966    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    2.4997    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    1.1705    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.1987   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    1.7188   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    1.6820   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -2.7423   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.4579   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -2.1602   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041344 (Amaranthussaponin IV)

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      -1.335  -0.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -0.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -2.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -3.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -2.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   3.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   2.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   1.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.333  -0.997   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000  -1.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.344  -4.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.335  -3.307   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.323  -4.485   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.797  -5.932   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -0.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   1.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   2.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   1.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.333   2.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.333   3.623   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   4.392   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   5.932   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.997   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002   0.543   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.334   1.313   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669   0.543   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.004   1.313   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.004   2.853   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -0.227   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -0.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -2.537   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -3.307   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.333  -2.537   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668  -3.307   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.668  -4.847   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669  -0.997   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.004  -1.767   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.004  -3.307   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.335  -4.077   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.670  -1.767   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.335  -0.997   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.335   0.543   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.670   1.313   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.333  -0.997   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668  -0.227   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668   1.313   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.333   2.083   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002   2.083   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.334  -0.227   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.002  -0.997   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.002  -2.537   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.334  -3.307   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.669  -2.537   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.003  -3.307   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.003  -4.847   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.669  -0.997   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.003  -0.227   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.003   1.313   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -14.670  -0.227   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -13.335  -0.997   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.335  -2.537   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -14.670  -3.307   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.659   0.555   0.000  0.00  0.00           C+0
CONECT    1    2   34                                                       
CONECT    2    1    3    4   19                                             
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5   18                                                       
CONECT    7    8   25                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23   28                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18   22                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    4   14   16   35                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   12   19   67                                             
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   12   21   23                                                  
CONECT   23    9   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25    7   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    9   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34    1   33   35                                                  
CONECT   35   15   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39   55                                                  
CONECT   39   38                                                            
CONECT   40   30   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   41   44   46                                                  
CONECT   46   31   45   47                                                  
CONECT   47   46                                                            
CONECT   48   37   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   54                                                            
CONECT   54   49   53   55                                                  
CONECT   55   38   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64   61   63   65                                                  
CONECT   65   58   64   66                                                  
CONECT   66   65                                                            
CONECT   67   18                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
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3D PDB for HMDB0041344 (Amaranthussaponin IV)

COMPND    HMDB0041344
HETATM    1  C1  UNL     1       5.653  -4.388  -0.832  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.839  -3.144  -0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.788  -2.301  -1.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.159  -0.905  -1.421  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.929  -0.361  -0.023  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.249  -0.532   0.670  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.450  -1.168   1.703  1.00  0.00           O  
HETATM    8  O2  UNL     1       8.334   0.115   0.043  1.00  0.00           O  
HETATM    9  C7  UNL     1       9.652   0.048   0.578  1.00  0.00           C  
HETATM   10  O3  UNL     1      10.523  -0.618  -0.231  1.00  0.00           O  
HETATM   11  C8  UNL     1      11.171   0.089  -1.198  1.00  0.00           C  
HETATM   12  C9  UNL     1      10.345   0.523  -2.367  1.00  0.00           C  
HETATM   13  O4  UNL     1       9.287   1.343  -2.068  1.00  0.00           O  
HETATM   14  C10 UNL     1      11.947   1.242  -0.592  1.00  0.00           C  
HETATM   15  O5  UNL     1      12.940   0.709   0.197  1.00  0.00           O  
HETATM   16  C11 UNL     1      11.018   2.142   0.195  1.00  0.00           C  
HETATM   17  O6  UNL     1      11.832   2.942   1.007  1.00  0.00           O  
HETATM   18  C12 UNL     1      10.091   1.383   1.082  1.00  0.00           C  
HETATM   19  O7  UNL     1      10.595   1.310   2.396  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.581   1.096   0.018  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.163   1.396   0.446  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.201   0.624  -0.391  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.348   1.037  -1.821  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.557  -0.819  -0.128  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.663  -1.677  -0.540  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.386  -1.316  -1.214  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.861   0.044  -0.939  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.592   0.069  -0.591  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.305   0.965  -1.629  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.216  -1.297  -0.719  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.720  -1.294  -0.564  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.385  -1.415  -1.787  1.00  0.00           O  
HETATM   33  C25 UNL     1      -3.247  -0.154   0.284  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.382  -0.666   0.970  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.559  -0.033   0.585  1.00  0.00           C  
HETATM   36  O10 UNL     1      -6.181   0.527   1.658  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.842  -0.272   2.539  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.116  -0.601   3.783  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.665  -1.339   4.618  1.00  0.00           O  
HETATM   40  O12 UNL     1      -4.867  -0.098   3.997  1.00  0.00           O  
HETATM   41  C29 UNL     1      -7.452  -1.525   1.937  1.00  0.00           C  
HETATM   42  O13 UNL     1      -8.554  -1.972   2.626  1.00  0.00           O  
HETATM   43  C30 UNL     1      -7.804  -1.121   0.496  1.00  0.00           C  
HETATM   44  O14 UNL     1      -8.409   0.111   0.549  1.00  0.00           O  
HETATM   45  C31 UNL     1      -9.671   0.132  -0.015  1.00  0.00           C  
HETATM   46  O15 UNL     1      -9.708   1.027  -1.086  1.00  0.00           O  
HETATM   47  C32 UNL     1     -10.871   0.795  -1.826  1.00  0.00           C  
HETATM   48  C33 UNL     1     -11.002   1.891  -2.858  1.00  0.00           C  
HETATM   49  C34 UNL     1     -12.091   0.818  -0.929  1.00  0.00           C  
HETATM   50  O16 UNL     1     -13.077   1.604  -1.518  1.00  0.00           O  
HETATM   51  C35 UNL     1     -11.707   1.437   0.403  1.00  0.00           C  
HETATM   52  O17 UNL     1     -12.818   1.501   1.208  1.00  0.00           O  
HETATM   53  C36 UNL     1     -10.654   0.561   1.053  1.00  0.00           C  
HETATM   54  O18 UNL     1     -11.230  -0.553   1.619  1.00  0.00           O  
HETATM   55  C37 UNL     1      -6.465  -0.969  -0.186  1.00  0.00           C  
HETATM   56  O19 UNL     1      -5.929  -2.259  -0.251  1.00  0.00           O  
HETATM   57  C38 UNL     1      -2.260   0.269   1.303  1.00  0.00           C  
HETATM   58  C39 UNL     1      -2.822   1.491   2.052  1.00  0.00           C  
HETATM   59  C40 UNL     1      -2.168  -0.818   2.352  1.00  0.00           C  
HETATM   60  O20 UNL     1      -1.848  -0.565   3.510  1.00  0.00           O  
HETATM   61  C41 UNL     1      -0.890   0.626   0.788  1.00  0.00           C  
HETATM   62  C42 UNL     1       0.118   0.163   1.809  1.00  0.00           C  
HETATM   63  C43 UNL     1       1.529   0.388   1.392  1.00  0.00           C  
HETATM   64  C44 UNL     1       1.739   0.835  -0.008  1.00  0.00           C  
HETATM   65  C45 UNL     1       1.496   2.315  -0.103  1.00  0.00           C  
HETATM   66  C46 UNL     1       4.822  -1.137   0.584  1.00  0.00           C  
HETATM   67  C47 UNL     1       5.106  -2.610   0.699  1.00  0.00           C  
HETATM   68  H1  UNL     1       6.147  -4.865  -1.674  1.00  0.00           H  
HETATM   69  H2  UNL     1       4.964  -5.009  -0.277  1.00  0.00           H  
HETATM   70  H3  UNL     1       6.847  -2.711  -2.264  1.00  0.00           H  
HETATM   71  H4  UNL     1       7.786  -2.230  -0.771  1.00  0.00           H  
HETATM   72  H5  UNL     1       6.871  -0.300  -2.003  1.00  0.00           H  
HETATM   73  H6  UNL     1       5.219  -1.132  -1.966  1.00  0.00           H  
HETATM   74  H7  UNL     1       9.551  -0.598   1.509  1.00  0.00           H  
HETATM   75  H8  UNL     1      11.961  -0.600  -1.620  1.00  0.00           H  
HETATM   76  H9  UNL     1      10.055  -0.379  -2.951  1.00  0.00           H  
HETATM   77  H10 UNL     1      11.026   1.106  -3.051  1.00  0.00           H  
HETATM   78  H11 UNL     1       8.584   1.280  -2.750  1.00  0.00           H  
HETATM   79  H12 UNL     1      12.408   1.812  -1.418  1.00  0.00           H  
HETATM   80  H13 UNL     1      12.847  -0.283   0.319  1.00  0.00           H  
HETATM   81  H14 UNL     1      10.482   2.848  -0.490  1.00  0.00           H  
HETATM   82  H15 UNL     1      12.769   2.966   0.687  1.00  0.00           H  
HETATM   83  H16 UNL     1       9.161   2.020   1.177  1.00  0.00           H  
HETATM   84  H17 UNL     1       9.903   0.798   2.910  1.00  0.00           H  
HETATM   85  H18 UNL     1       5.905   1.570  -0.903  1.00  0.00           H  
HETATM   86  H19 UNL     1       6.213   1.597   0.822  1.00  0.00           H  
HETATM   87  H20 UNL     1       4.080   2.500   0.389  1.00  0.00           H  
HETATM   88  H21 UNL     1       4.080   1.171   1.532  1.00  0.00           H  
HETATM   89  H22 UNL     1       3.328   0.199  -2.552  1.00  0.00           H  
HETATM   90  H23 UNL     1       2.523   1.719  -2.177  1.00  0.00           H  
HETATM   91  H24 UNL     1       4.261   1.682  -2.011  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.913  -2.742  -0.362  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.650  -1.458  -2.326  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.696  -2.160  -0.959  1.00  0.00           H  
HETATM   95  H28 UNL     1       0.919   0.555  -1.990  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.107   0.436  -2.166  1.00  0.00           H  
HETATM   97  H30 UNL     1      -1.750   1.848  -1.162  1.00  0.00           H  
HETATM   98  H31 UNL     1      -0.577   1.248  -2.449  1.00  0.00           H  
HETATM   99  H32 UNL     1      -1.025  -1.662  -1.742  1.00  0.00           H  
HETATM  100  H33 UNL     1      -0.855  -1.999   0.063  1.00  0.00           H  
HETATM  101  H34 UNL     1      -3.037  -2.242  -0.024  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.833  -1.923  -2.410  1.00  0.00           H  
HETATM  103  H36 UNL     1      -3.653   0.663  -0.348  1.00  0.00           H  
HETATM  104  H37 UNL     1      -5.333   0.792  -0.159  1.00  0.00           H  
HETATM  105  H38 UNL     1      -7.747   0.331   2.877  1.00  0.00           H  
HETATM  106  H39 UNL     1      -4.441  -0.152   4.897  1.00  0.00           H  
HETATM  107  H40 UNL     1      -6.635  -2.267   1.856  1.00  0.00           H  
HETATM  108  H41 UNL     1      -9.113  -2.487   1.970  1.00  0.00           H  
HETATM  109  H42 UNL     1      -8.405  -1.899   0.012  1.00  0.00           H  
HETATM  110  H43 UNL     1      -9.899  -0.893  -0.385  1.00  0.00           H  
HETATM  111  H44 UNL     1     -10.811  -0.195  -2.292  1.00  0.00           H  
HETATM  112  H45 UNL     1     -11.654   2.708  -2.547  1.00  0.00           H  
HETATM  113  H46 UNL     1     -11.375   1.448  -3.819  1.00  0.00           H  
HETATM  114  H47 UNL     1      -9.975   2.261  -3.081  1.00  0.00           H  
HETATM  115  H48 UNL     1     -12.507  -0.194  -0.779  1.00  0.00           H  
HETATM  116  H49 UNL     1     -13.666   1.011  -2.048  1.00  0.00           H  
HETATM  117  H50 UNL     1     -11.298   2.445   0.210  1.00  0.00           H  
HETATM  118  H51 UNL     1     -13.532   0.865   0.985  1.00  0.00           H  
HETATM  119  H52 UNL     1     -10.106   1.145   1.827  1.00  0.00           H  
HETATM  120  H53 UNL     1     -11.374  -0.486   2.592  1.00  0.00           H  
HETATM  121  H54 UNL     1      -6.674  -0.633  -1.221  1.00  0.00           H  
HETATM  122  H55 UNL     1      -5.886  -2.595  -1.185  1.00  0.00           H  
HETATM  123  H56 UNL     1      -2.726   1.370   3.141  1.00  0.00           H  
HETATM  124  H57 UNL     1      -3.798   1.800   1.686  1.00  0.00           H  
HETATM  125  H58 UNL     1      -2.139   2.366   1.815  1.00  0.00           H  
HETATM  126  H59 UNL     1      -2.378  -1.857   2.130  1.00  0.00           H  
HETATM  127  H60 UNL     1      -0.840   1.733   0.775  1.00  0.00           H  
HETATM  128  H61 UNL     1      -0.065  -0.907   2.057  1.00  0.00           H  
HETATM  129  H62 UNL     1      -0.072   0.736   2.739  1.00  0.00           H  
HETATM  130  H63 UNL     1       2.109  -0.559   1.583  1.00  0.00           H  
HETATM  131  H64 UNL     1       2.041   1.142   2.060  1.00  0.00           H  
HETATM  132  H65 UNL     1       0.679   2.600  -0.794  1.00  0.00           H  
HETATM  133  H66 UNL     1       1.291   2.798   0.870  1.00  0.00           H  
HETATM  134  H67 UNL     1       2.370   2.889  -0.531  1.00  0.00           H  
HETATM  135  H68 UNL     1       4.737  -0.778   1.658  1.00  0.00           H  
HETATM  136  H69 UNL     1       5.824  -2.737   1.571  1.00  0.00           H  
HETATM  137  H70 UNL     1       4.226  -3.169   1.008  1.00  0.00           H  
CONECT    1    2    2   68   69
CONECT    2    3   67
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   20   66
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   74
CONECT   10   11
CONECT   11   12   14   75
CONECT   12   13   76   77
CONECT   13   78
CONECT   14   15   16   79
CONECT   15   80
CONECT   16   17   18   81
CONECT   17   82
CONECT   18   19   83
CONECT   19   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   24   64
CONECT   23   89   90   91
CONECT   24   25   25   66
CONECT   25   26   92
CONECT   26   27   93   94
CONECT   27   28   64   95
CONECT   28   29   30   61
CONECT   29   96   97   98
CONECT   30   31   99  100
CONECT   31   32   33  101
CONECT   32  102
CONECT   33   34   57  103
CONECT   34   35
CONECT   35   36   55  104
CONECT   36   37
CONECT   37   38   41  105
CONECT   38   39   39   40
CONECT   40  106
CONECT   41   42   43  107
CONECT   42  108
CONECT   43   44   55  109
CONECT   44   45
CONECT   45   46   53  110
CONECT   46   47
CONECT   47   48   49  111
CONECT   48  112  113  114
CONECT   49   50   51  115
CONECT   50  116
CONECT   51   52   53  117
CONECT   52  118
CONECT   53   54  119
CONECT   54  120
CONECT   55   56  121
CONECT   56  122
CONECT   57   58   59   61
CONECT   58  123  124  125
CONECT   59   60   60  126
CONECT   61   62  127
CONECT   62   63  128  129
CONECT   63   64  130  131
CONECT   64   65
CONECT   65  132  133  134
CONECT   66   67  135
CONECT   67  136  137
END
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SMILES for HMDB0041344 (Amaranthussaponin IV)

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=O)OC(C2O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0041344 (Amaranthussaponin IV)

InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC47H70O20
Average Molecular Weight955.0467
Monoisotopic Molecular Weight954.44604468
IUPAC Name6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-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}-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,14b-tetramethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number139742-12-4
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=O)OC(C2O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60)
InChI KeyLDBTUYKNDDNDJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Steroidal glycoside
  • Diterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Terpene glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Beta-hydroxy acid
  • Pyran
  • Dicarboxylic acid or derivatives
  • Oxane
  • Hydroxy acid
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Aldehyde
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • 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 Solubility62.09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.94 g/LALOGPS
logP0.67ALOGPS
logP-0.54ChemAxon
logS-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
Refractivity226.66 m³·mol⁻¹ChemAxon
Polarizability99.6 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]+289.62130932474
DeepCCS[M-H]-287.31930932474
DeepCCS[M-2H]-320.78630932474
DeepCCS[M+Na]+295.53430932474
AllCCS[M+H]+292.432859911
AllCCS[M+H-H2O]+292.932859911
AllCCS[M+NH4]+292.032859911
AllCCS[M+Na]+291.932859911
AllCCS[M-H]-266.832859911
AllCCS[M+Na-2H]-272.732859911
AllCCS[M+HCOO]-279.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.38 minutes32390414
Predicted by Siyang on May 30, 202215.1986 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid181.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3165.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid160.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid436.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid719.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)537.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1024.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid605.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1711.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate387.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA332.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water59.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 10V, Positive-QTOFsplash10-00mx-0200206904-9e74ed9dbacea8c14e702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 20V, Positive-QTOFsplash10-017l-0300409500-b7f46392cce7462d6c522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 40V, Positive-QTOFsplash10-016s-1500719201-a863247c8bf01dab3fd72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 10V, Negative-QTOFsplash10-0fe0-0300004729-b4c840ba7ce979f8a3cd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 20V, Negative-QTOFsplash10-03ei-4600109613-2505f3e4185b8e02c4522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 40V, Negative-QTOFsplash10-03e9-8710239300-b4c6753f91c9ee48c8412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 10V, Negative-QTOFsplash10-0udi-0100000229-0c40267917451ea43f6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 20V, Negative-QTOFsplash10-0r09-2300003495-bf9379e717cc6c2cf78d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 40V, Negative-QTOFsplash10-0bvi-7200006980-5328681d0dbb4fb6e5a72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 10V, Positive-QTOFsplash10-0a4i-0000001529-69dcf8ade7c881fd61112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 20V, Positive-QTOFsplash10-052e-0200027931-386307c6ee72afba85082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amaranthussaponin IV 40V, Positive-QTOFsplash10-052o-9225103502-5de494e48ff6687fab832021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021267
KNApSAcK IDC00054788
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753114
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891561
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.