Hmdb loader

Showing metabocard for Chinenoside II (HMDB0041342)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:00:47 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041342
Secondary Accession Numbers
  • HMDB41342
Metabolite Identification
Common NameChinenoside II
DescriptionChinenoside II belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Chinenoside II is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863652
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041342 (Chinenoside II)


  Mrv0541 05061312352D          

 71 79  0  0  0  0            999 V2000
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    0.7555   -4.5840    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 HMDB0041342 (Chinenoside II)

HMDB0041342
     RDKit          3D
Chinenoside II
149157  0  0  0  0  0  0  0  0999 V2000
    6.4910   -1.5413    2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.2893    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.9448    2.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587    1.2408    3.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408    2.0956    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5807    2.3947    2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290    3.1333    4.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602    3.1178    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3401    2.4584    0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0564    1.2654    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570    1.4842   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310    0.4083   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    0.7153   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091    1.8710   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384   -0.8894   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6549   -1.8568    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5761   -0.3605   -2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    0.1416    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450   -0.6742    1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    1.8694    2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.1498    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    1.7012    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.1390    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.0841   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0724   -1.8207   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1907   -1.2876   -1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682   -2.7567    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581   -4.0648    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3297   -3.6330   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.6244    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -1.7500   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.3814   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -0.1978   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.2217   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.2978   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.3991    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3785    0.0567    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -0.1962    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -1.4454    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -2.3728    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3213    3.9163    4.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    3.6935    4.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    4.1034    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041342 (Chinenoside II)


  Mrv0541 05061312352D          

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 67 21  1  0  0  0  0
 67 47  1  0  0  0  0
 68 29  1  0  0  0  0
 68 30  1  0  0  0  0
 69 31  1  0  0  0  0
 69 45  1  0  0  0  0
 70 32  1  0  0  0  0
 70 47  1  0  0  0  0
 71 43  1  0  0  0  0
 71 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041342

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3

> <INCHI_KEY>
ALMJXWPCHVBUTP-UHFFFAOYSA-N

> <FORMULA>
C49H78O22

> <MOLECULAR_WEIGHT>
1019.1304

> <EXACT_MASS>
1018.49847418

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
107.9881356434756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.4958737960000006

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.097598192918465

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.678373684491932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726782095585158

> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000015

> <JCHEM_REFRACTIVITY>
240.9924000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041342 (Chinenoside II)

HMDB0041342
     RDKit          3D
Chinenoside II
149157  0  0  0  0  0  0  0  0999 V2000
    6.4910   -1.5413    2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.2893    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.9448    2.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587    1.2408    3.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408    2.0956    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5807    2.3947    2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290    3.1333    4.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602    3.1178    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3401    2.4584    0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0564    1.2654    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570    1.4842   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310    0.4083   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    0.7153   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091    1.8710   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384   -0.8894   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6549   -1.8568    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761   -0.7299   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5761   -0.3605   -2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    0.1416    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450   -0.6742    1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    1.8694    2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.1498    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    1.7012    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.1390    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.0841   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    2.2489   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.9894   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    2.8084   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    0.7059   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    0.5670   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.9011   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -1.0140   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -1.4250   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -0.5661   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2118   -0.8933   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0036    0.3846   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    1.3451   -2.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5512    2.5036   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    3.6663   -1.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5700    4.7511   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0388    4.5193   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7508    5.7428   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5737    3.7595   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7222    4.5717   -3.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6680    2.6004   -2.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3526    1.3818   -2.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842   -2.0290   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842   -1.8458    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7853   -2.5967    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0007   -3.3286    1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7709   -4.4633    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7883   -4.2182   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8812   -5.0375    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2473   -2.7893   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1842   -2.6256   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0724   -1.8207   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1907   -1.2876   -1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682   -2.7567    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581   -4.0648    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -2.8362   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -3.6330   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.6244    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -1.7500   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.3814   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -0.1978   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.2217   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.2978   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.3991    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -0.0949    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    0.0567    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -0.1962    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -1.4454    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -2.3728    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -1.8091    3.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710    0.3129    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    1.7164    4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301    1.7746    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    3.1091    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    1.3908    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    2.4406    5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5534    3.6935    4.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    4.1034    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    3.4279    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110    1.1144    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    0.3144    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8792   -0.1118   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8360    0.9983   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041342 (Chinenoside 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      -4.101  -6.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.410  -8.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.398  -7.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.662  -7.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.129  -5.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.092  -6.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.459  -6.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.867  -7.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.928  -7.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.337  -7.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.165  -4.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.192  -3.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.893  -3.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.314   0.503   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.670  -4.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.498  -1.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.727   2.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.906  -2.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.634  -5.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.563  -7.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.078  -5.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.573  -4.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.486  -6.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.043  -4.989   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.635  -4.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.723  -3.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.117  -0.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.345   3.982   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.412  -6.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.563  -4.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.781  -0.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.376  -2.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.892  -6.247   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.204   0.938   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.876   4.152   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.286  -1.293   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.753  -2.761   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.933  -1.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.674   0.769   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.788   2.911   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.716  -3.899   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.314  -2.731   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.463  -1.151   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.055  -0.642   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.212  -3.571   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.170   1.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.227  -3.971   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.016  -5.890   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.424  -6.399   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.350   1.641   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.341  -1.829   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.647  -0.133   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.433   5.223   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.823   2.349   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.494   5.562   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.322  -0.155   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.258  -3.089   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.021  -0.079   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.762   2.009   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      17.319   3.081   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.184  -5.366   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.784  -2.900   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.175  -4.709   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.968  -1.883   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.639   1.331   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.525  -0.811   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.608  -5.382   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.031  -4.590   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -6.744  -2.103   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      15.757  -3.802   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.082   0.260   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5    6   19                                                       
CONECT    6    5   29                                                       
CONECT    7    9   21                                                       
CONECT    8   10   23                                                       
CONECT    9    7   48                                                       
CONECT   10    8   49                                                       
CONECT   11   21   25                                                       
CONECT   12   22   26                                                       
CONECT   13   24   30                                                       
CONECT   14   31   50                                                       
CONECT   15   19   63                                                       
CONECT   16   27   64                                                       
CONECT   17   28   65                                                       
CONECT   18   32   66                                                       
CONECT   19    1    5   15                                                  
CONECT   20    2   29   33                                                  
CONECT   21    7   11   67                                                  
CONECT   22   12   23   24                                                  
CONECT   23    8   22   48                                                  
CONECT   24   13   22   49                                                  
CONECT   25   11   26   48                                                  
CONECT   26   12   25   51                                                  
CONECT   27   16   34   52                                                  
CONECT   28   17   35   53                                                  
CONECT   29    6   20   68                                                  
CONECT   30   13   33   68                                                  
CONECT   31   14   36   69                                                  
CONECT   32   18   43   70                                                  
CONECT   33   20   30   49                                                  
CONECT   34   27   39   54                                                  
CONECT   35   28   40   55                                                  
CONECT   36   31   37   56                                                  
CONECT   37   36   41   57                                                  
CONECT   38   42   43   58                                                  
CONECT   39   34   44   59                                                  
CONECT   40   35   46   60                                                  
CONECT   41   37   45   61                                                  
CONECT   42   38   47   62                                                  
CONECT   43   32   38   71                                                  
CONECT   44   39   64   66                                                  
CONECT   45   41   63   69                                                  
CONECT   46   40   65   71                                                  
CONECT   47   42   67   70                                                  
CONECT   48    3    9   23   25                                             
CONECT   49    4   10   24   33                                             
CONECT   50   14                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
CONECT   62   42                                                            
CONECT   63   15   45                                                       
CONECT   64   16   44                                                       
CONECT   65   17   46                                                       
CONECT   66   18   44                                                       
CONECT   67   21   47                                                       
CONECT   68   29   30                                                       
CONECT   69   31   45                                                       
CONECT   70   32   47                                                       
CONECT   71   43   46                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  158    0
END
Download

3D PDB for HMDB0041342 (Chinenoside II)

COMPND    HMDB0041342
HETATM    1  C1  UNL     1       6.491  -1.541   2.782  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.664  -0.289   2.725  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.079   0.945   2.994  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.459   1.241   3.399  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.141   2.096   2.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.581   2.395   2.803  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.529   3.133   4.108  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.260   3.118   1.695  1.00  0.00           C  
HETATM    9  O1  UNL     1      10.340   2.458   0.496  1.00  0.00           O  
HETATM   10  C9  UNL     1      11.056   1.265   0.512  1.00  0.00           C  
HETATM   11  O2  UNL     1      12.157   1.484  -0.314  1.00  0.00           O  
HETATM   12  C10 UNL     1      13.031   0.408  -0.332  1.00  0.00           C  
HETATM   13  C11 UNL     1      14.176   0.715  -1.260  1.00  0.00           C  
HETATM   14  O3  UNL     1      14.809   1.871  -0.745  1.00  0.00           O  
HETATM   15  C12 UNL     1      12.338  -0.889  -0.658  1.00  0.00           C  
HETATM   16  O4  UNL     1      12.655  -1.857   0.281  1.00  0.00           O  
HETATM   17  C13 UNL     1      10.876  -0.730  -0.900  1.00  0.00           C  
HETATM   18  O5  UNL     1      10.576  -0.361  -2.216  1.00  0.00           O  
HETATM   19  C14 UNL     1      10.185   0.142   0.107  1.00  0.00           C  
HETATM   20  O6  UNL     1       9.945  -0.674   1.229  1.00  0.00           O  
HETATM   21  O7  UNL     1       5.044   1.869   2.837  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.819   1.150   2.942  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.809   1.701   1.984  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.232   1.139   0.661  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.092   1.084  -0.334  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.187   2.249  -0.175  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.187   1.989  -0.687  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.765   2.808  -1.402  1.00  0.00           O  
HETATM   29  C21 UNL     1      -0.833   0.706  -0.299  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.252   0.567  -0.700  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.711  -0.901  -0.678  1.00  0.00           C  
HETATM   32  O9  UNL     1      -4.024  -1.014  -0.249  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.897  -1.425  -1.289  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.908  -0.566  -1.477  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.212  -0.893  -1.416  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.004   0.385  -1.110  1.00  0.00           C  
HETATM   37  O11 UNL     1      -7.842   1.345  -2.106  1.00  0.00           O  
HETATM   38  C27 UNL     1      -8.551   2.504  -1.823  1.00  0.00           C  
HETATM   39  O12 UNL     1      -7.823   3.666  -1.920  1.00  0.00           O  
HETATM   40  C28 UNL     1      -8.570   4.751  -1.512  1.00  0.00           C  
HETATM   41  C29 UNL     1     -10.039   4.519  -1.395  1.00  0.00           C  
HETATM   42  O13 UNL     1     -10.751   5.743  -1.386  1.00  0.00           O  
HETATM   43  C30 UNL     1     -10.574   3.760  -2.585  1.00  0.00           C  
HETATM   44  O14 UNL     1     -10.722   4.572  -3.721  1.00  0.00           O  
HETATM   45  C31 UNL     1      -9.668   2.600  -2.870  1.00  0.00           C  
HETATM   46  O15 UNL     1     -10.353   1.382  -2.955  1.00  0.00           O  
HETATM   47  C32 UNL     1      -7.584  -2.029  -0.588  1.00  0.00           C  
HETATM   48  O16 UNL     1      -8.684  -1.846   0.245  1.00  0.00           O  
HETATM   49  C33 UNL     1      -9.785  -2.597   0.020  1.00  0.00           C  
HETATM   50  O17 UNL     1     -10.001  -3.329   1.224  1.00  0.00           O  
HETATM   51  C34 UNL     1     -10.771  -4.463   0.971  1.00  0.00           C  
HETATM   52  C35 UNL     1     -11.788  -4.218  -0.108  1.00  0.00           C  
HETATM   53  O18 UNL     1     -12.881  -5.038   0.154  1.00  0.00           O  
HETATM   54  C36 UNL     1     -12.247  -2.789  -0.016  1.00  0.00           C  
HETATM   55  O19 UNL     1     -13.184  -2.626  -1.063  1.00  0.00           O  
HETATM   56  C37 UNL     1     -11.072  -1.821  -0.169  1.00  0.00           C  
HETATM   57  O20 UNL     1     -11.191  -1.288  -1.445  1.00  0.00           O  
HETATM   58  C38 UNL     1      -6.468  -2.757   0.075  1.00  0.00           C  
HETATM   59  O21 UNL     1      -6.858  -4.065   0.333  1.00  0.00           O  
HETATM   60  C39 UNL     1      -5.364  -2.836  -0.968  1.00  0.00           C  
HETATM   61  O22 UNL     1      -4.330  -3.633  -0.604  1.00  0.00           O  
HETATM   62  C40 UNL     1      -1.769  -1.624   0.224  1.00  0.00           C  
HETATM   63  C41 UNL     1      -0.446  -1.750  -0.479  1.00  0.00           C  
HETATM   64  C42 UNL     1       0.090  -0.381  -0.844  1.00  0.00           C  
HETATM   65  C43 UNL     1       0.166  -0.198  -2.343  1.00  0.00           C  
HETATM   66  C44 UNL     1       1.398  -0.222  -0.161  1.00  0.00           C  
HETATM   67  C45 UNL     1       2.371  -1.298  -0.633  1.00  0.00           C  
HETATM   68  C46 UNL     1       3.404  -1.399   0.451  1.00  0.00           C  
HETATM   69  C47 UNL     1       4.001  -0.095   0.859  1.00  0.00           C  
HETATM   70  C48 UNL     1       5.379   0.057   0.192  1.00  0.00           C  
HETATM   71  C49 UNL     1       4.229  -0.196   2.366  1.00  0.00           C  
HETATM   72  H1  UNL     1       7.444  -1.445   2.224  1.00  0.00           H  
HETATM   73  H2  UNL     1       5.911  -2.373   2.353  1.00  0.00           H  
HETATM   74  H3  UNL     1       6.766  -1.809   3.828  1.00  0.00           H  
HETATM   75  H4  UNL     1       8.071   0.313   3.530  1.00  0.00           H  
HETATM   76  H5  UNL     1       7.473   1.716   4.422  1.00  0.00           H  
HETATM   77  H6  UNL     1       8.030   1.775   1.357  1.00  0.00           H  
HETATM   78  H7  UNL     1       7.632   3.109   2.442  1.00  0.00           H  
HETATM   79  H8  UNL     1      10.043   1.391   2.998  1.00  0.00           H  
HETATM   80  H9  UNL     1       9.554   2.441   5.001  1.00  0.00           H  
HETATM   81  H10 UNL     1      10.321   3.916   4.200  1.00  0.00           H  
HETATM   82  H11 UNL     1       8.553   3.694   4.228  1.00  0.00           H  
HETATM   83  H12 UNL     1       9.757   4.103   1.470  1.00  0.00           H  
HETATM   84  H13 UNL     1      11.264   3.428   2.085  1.00  0.00           H  
HETATM   85  H14 UNL     1      11.411   1.114   1.561  1.00  0.00           H  
HETATM   86  H15 UNL     1      13.451   0.314   0.688  1.00  0.00           H  
HETATM   87  H16 UNL     1      14.879  -0.112  -1.377  1.00  0.00           H  
HETATM   88  H17 UNL     1      13.836   0.998  -2.278  1.00  0.00           H  
HETATM   89  H18 UNL     1      14.221   2.638  -0.747  1.00  0.00           H  
HETATM   90  H19 UNL     1      12.794  -1.246  -1.628  1.00  0.00           H  
HETATM   91  H20 UNL     1      12.554  -1.531   1.194  1.00  0.00           H  
HETATM   92  H21 UNL     1      10.434  -1.766  -0.804  1.00  0.00           H  
HETATM   93  H22 UNL     1      11.395  -0.208  -2.750  1.00  0.00           H  
HETATM   94  H23 UNL     1       9.173   0.446  -0.237  1.00  0.00           H  
HETATM   95  H24 UNL     1       9.618  -1.569   0.921  1.00  0.00           H  
HETATM   96  H25 UNL     1       3.468   1.057   3.983  1.00  0.00           H  
HETATM   97  H26 UNL     1       1.816   1.339   2.326  1.00  0.00           H  
HETATM   98  H27 UNL     1       2.840   2.818   1.980  1.00  0.00           H  
HETATM   99  H28 UNL     1       3.937   1.923   0.227  1.00  0.00           H  
HETATM  100  H29 UNL     1       2.561   1.173  -1.354  1.00  0.00           H  
HETATM  101  H30 UNL     1       1.592   3.124  -0.750  1.00  0.00           H  
HETATM  102  H31 UNL     1       1.098   2.560   0.886  1.00  0.00           H  
HETATM  103  H32 UNL     1      -0.721   0.674   0.830  1.00  0.00           H  
HETATM  104  H33 UNL     1      -2.871   1.095   0.057  1.00  0.00           H  
HETATM  105  H34 UNL     1      -2.493   1.035  -1.673  1.00  0.00           H  
HETATM  106  H35 UNL     1      -2.622  -1.211  -1.751  1.00  0.00           H  
HETATM  107  H36 UNL     1      -4.269  -1.509  -2.186  1.00  0.00           H  
HETATM  108  H37 UNL     1      -7.520  -1.119  -2.499  1.00  0.00           H  
HETATM  109  H38 UNL     1      -7.452   0.828  -0.223  1.00  0.00           H  
HETATM  110  H39 UNL     1      -9.017   0.210  -0.777  1.00  0.00           H  
HETATM  111  H40 UNL     1      -9.088   2.395  -0.848  1.00  0.00           H  
HETATM  112  H41 UNL     1      -8.226   5.113  -0.498  1.00  0.00           H  
HETATM  113  H42 UNL     1      -8.366   5.621  -2.206  1.00  0.00           H  
HETATM  114  H43 UNL     1     -10.322   3.964  -0.482  1.00  0.00           H  
HETATM  115  H44 UNL     1     -11.655   5.479  -1.023  1.00  0.00           H  
HETATM  116  H45 UNL     1     -11.578   3.321  -2.304  1.00  0.00           H  
HETATM  117  H46 UNL     1     -11.708   4.781  -3.797  1.00  0.00           H  
HETATM  118  H47 UNL     1      -9.176   2.762  -3.849  1.00  0.00           H  
HETATM  119  H48 UNL     1     -11.268   1.530  -3.317  1.00  0.00           H  
HETATM  120  H49 UNL     1      -8.002  -2.832  -1.295  1.00  0.00           H  
HETATM  121  H50 UNL     1      -9.715  -3.301  -0.835  1.00  0.00           H  
HETATM  122  H51 UNL     1     -11.334  -4.682   1.911  1.00  0.00           H  
HETATM  123  H52 UNL     1     -10.154  -5.376   0.788  1.00  0.00           H  
HETATM  124  H53 UNL     1     -11.423  -4.480  -1.123  1.00  0.00           H  
HETATM  125  H54 UNL     1     -12.979  -5.243   1.117  1.00  0.00           H  
HETATM  126  H55 UNL     1     -12.811  -2.622   0.919  1.00  0.00           H  
HETATM  127  H56 UNL     1     -12.823  -3.102  -1.877  1.00  0.00           H  
HETATM  128  H57 UNL     1     -11.126  -1.033   0.589  1.00  0.00           H  
HETATM  129  H58 UNL     1     -10.351  -1.533  -1.927  1.00  0.00           H  
HETATM  130  H59 UNL     1      -6.106  -2.309   1.021  1.00  0.00           H  
HETATM  131  H60 UNL     1      -6.158  -4.692   0.092  1.00  0.00           H  
HETATM  132  H61 UNL     1      -5.820  -3.238  -1.894  1.00  0.00           H  
HETATM  133  H62 UNL     1      -3.551  -3.408  -1.190  1.00  0.00           H  
HETATM  134  H63 UNL     1      -1.668  -1.049   1.170  1.00  0.00           H  
HETATM  135  H64 UNL     1      -2.090  -2.641   0.533  1.00  0.00           H  
HETATM  136  H65 UNL     1       0.226  -2.282   0.261  1.00  0.00           H  
HETATM  137  H66 UNL     1      -0.517  -2.413  -1.352  1.00  0.00           H  
HETATM  138  H67 UNL     1      -0.120  -1.129  -2.879  1.00  0.00           H  
HETATM  139  H68 UNL     1       1.170   0.063  -2.702  1.00  0.00           H  
HETATM  140  H69 UNL     1      -0.517   0.617  -2.707  1.00  0.00           H  
HETATM  141  H70 UNL     1       1.222  -0.368   0.930  1.00  0.00           H  
HETATM  142  H71 UNL     1       2.857  -0.948  -1.571  1.00  0.00           H  
HETATM  143  H72 UNL     1       1.908  -2.258  -0.841  1.00  0.00           H  
HETATM  144  H73 UNL     1       4.219  -2.050   0.060  1.00  0.00           H  
HETATM  145  H74 UNL     1       2.968  -1.944   1.335  1.00  0.00           H  
HETATM  146  H75 UNL     1       5.212   0.208  -0.897  1.00  0.00           H  
HETATM  147  H76 UNL     1       6.012  -0.795   0.431  1.00  0.00           H  
HETATM  148  H77 UNL     1       5.834   0.986   0.567  1.00  0.00           H  
HETATM  149  H78 UNL     1       3.631  -0.986   2.816  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3    3   71
CONECT    3    4   21
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7    8   79
CONECT    7   80   81   82
CONECT    8    9   83   84
CONECT    9   10
CONECT   10   11   19   85
CONECT   11   12
CONECT   12   13   15   86
CONECT   13   14   87   88
CONECT   14   89
CONECT   15   16   17   90
CONECT   16   91
CONECT   17   18   19   92
CONECT   18   93
CONECT   19   20   94
CONECT   20   95
CONECT   21   22
CONECT   22   23   71   96
CONECT   23   24   97   98
CONECT   24   25   69   99
CONECT   25   26   66  100
CONECT   26   27  101  102
CONECT   27   28   28   29
CONECT   29   30   64  103
CONECT   30   31  104  105
CONECT   31   32   62  106
CONECT   32   33
CONECT   33   34   60  107
CONECT   34   35
CONECT   35   36   47  108
CONECT   36   37  109  110
CONECT   37   38
CONECT   38   39   45  111
CONECT   39   40
CONECT   40   41  112  113
CONECT   41   42   43  114
CONECT   42  115
CONECT   43   44   45  116
CONECT   44  117
CONECT   45   46  118
CONECT   46  119
CONECT   47   48   58  120
CONECT   48   49
CONECT   49   50   56  121
CONECT   50   51
CONECT   51   52  122  123
CONECT   52   53   54  124
CONECT   53  125
CONECT   54   55   56  126
CONECT   55  127
CONECT   56   57  128
CONECT   57  129
CONECT   58   59   60  130
CONECT   59  131
CONECT   60   61  132
CONECT   61  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64   65   66
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67   68  142  143
CONECT   68   69  144  145
CONECT   69   70   71
CONECT   70  146  147  148
CONECT   71  149
END
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SMILES for HMDB0041342 (Chinenoside II)

CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0041342 (Chinenoside II)

InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
26-O-Glucopyranosyl-3,26-dihydroxy-5alpha-furost-20(22)en-6-one 3-O-xylopyranosyl-1-4-(arabinopyranosyl-1-6-)glucopyranosideMeSH
Chinenoside IIMeSH
Chemical FormulaC49H78O22
Average Molecular Weight1019.1304
Monoisotopic Molecular Weight1018.49847418
IUPAC Name16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one
Traditional Name16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one
CAS Registry Number172589-64-9
SMILES
CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3
InChI KeyALMJXWPCHVBUTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • Diterpenoid
  • Oxosteroid
  • 6-oxosteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Dihydrofuran
  • Ketone
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP-1.2ALOGPS
logP-2.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area342.9 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity240.99 m³·mol⁻¹ChemAxon
Polarizability107.99 ųChemAxon
Number of Rings9ChemAxon
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-2H]-344.70730932474
DeepCCS[M+Na]+318.64630932474
AllCCS[M+H]+295.632859911
AllCCS[M+H-H2O]+296.232859911
AllCCS[M+NH4]+295.032859911
AllCCS[M+Na]+294.932859911
AllCCS[M-H]-282.332859911
AllCCS[M+Na-2H]-288.532859911
AllCCS[M+HCOO]-295.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 10V, Positive-QTOFsplash10-0gdu-6100170290-5a3be59fac3329db722f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 20V, Positive-QTOFsplash10-00ou-1202590770-ac1c2a4ee9cb8ad5befd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 40V, Positive-QTOFsplash10-02bf-2341390431-3a2f6d8e6feb1c0349c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 10V, Negative-QTOFsplash10-00kk-7902250188-82b04305c99890f2faca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 20V, Negative-QTOFsplash10-007n-3900070154-f5f76973ec7d6444ab7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 40V, Negative-QTOFsplash10-0006-7910280101-f70967223c499b56c3742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 10V, Positive-QTOFsplash10-0gb9-9100001240-ec946df8734611f7f47e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 20V, Positive-QTOFsplash10-0699-3401010940-b597a5669a1207ae1e5d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 40V, Positive-QTOFsplash10-014m-6910106843-0949f9a525ec2b6cc01b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 10V, Negative-QTOFsplash10-014i-9400000033-8af93f2f0db249751a7f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 20V, Negative-QTOFsplash10-0aos-9400000044-246053d90b5e79efca242021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside II 40V, Negative-QTOFsplash10-0a4l-9200000341-c0995f56a832e4069db32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB021265
KNApSAcK IDC00024130
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753112
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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.