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Showing metabocard for Congmunoside XV (HMDB0039881)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:25:09 UTC
Update Date2022-03-07 02:56:23 UTC
HMDB IDHMDB0039881
Secondary Accession Numbers
  • HMDB39881
Metabolite Identification
Common NameCongmunoside XV
DescriptionCongmunoside XV belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Congmunoside XV.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039881 (Congmunoside XV)

  Mrv0541 02241219592D          

 78 86  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039881 (Congmunoside XV)

HMDB0039881
     RDKit          3D
Congmunoside XV
166174  0  0  0  0  0  0  0  0999 V2000
  -10.0562    3.5542   -2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7899    3.1149   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0191    4.3565   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7967    2.0291   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0891    0.6986   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1539    0.9182    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9723    1.4495    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8672    2.5282    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099    0.6030    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039881 (Congmunoside XV)

  Mrv0541 02241219592D          

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   -6.8043    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5194    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    2.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    1.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    3.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    2.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 21 22  2  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 37 38  1  0  0  0  0
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 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039881

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,69,70)

> <INCHI_KEY>
OTHFLJIHGAFUCO-UHFFFAOYSA-N

> <FORMULA>
C54H88O24

> <MOLECULAR_WEIGHT>
1121.2621

> <EXACT_MASS>
1120.566553744

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
116.58309481125869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.7193202163333332

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.776576282178784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608656357677055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245451730173

> <JCHEM_POLAR_SURFACE_AREA>
394.36000000000007

> <JCHEM_REFRACTIVITY>
264.79319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039881 (Congmunoside XV)

HMDB0039881
     RDKit          3D
Congmunoside XV
166174  0  0  0  0  0  0  0  0999 V2000
  -10.0562    3.5542   -2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7899    3.1149   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0191    4.3565   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7967    2.0291   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0891    0.6986   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1539    0.9182    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9723    1.4495    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8672    2.5282    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099    0.6030    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   -0.4297    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6230   -1.0379    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766   -0.4132    1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    0.5876    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3819    1.7481    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    1.0440   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    0.6495   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -0.2801   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.8293    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.2417   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -1.2421   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -2.6565    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.7249    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -2.0383    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -2.3080    1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.9833    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -4.2049    0.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -4.2654    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -4.2880    3.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -5.3777    3.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -3.1604    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -3.7189    2.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -2.3300    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.0751    1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.7439    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -0.6928    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -0.6789    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    0.1682    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179   -0.2844    4.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -0.2514    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734    0.0878    1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478    0.8694    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    2.0949    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7021    3.0998    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    4.2568    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    5.1959   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680    4.7500   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    5.8876   -2.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    5.7202   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    6.7159   -1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350    4.6128   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314    4.2513   -1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1818    3.3958    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264    3.4196    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    0.5174    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.3384   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -2.2524    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -2.8920   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -2.0970   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.5512   -2.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -3.5889   -3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -4.8167   -3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -5.1381   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -3.9551   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -4.7246   -5.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -2.6596   -4.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.9322   -5.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.8546   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -2.2230   -2.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -0.5633    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    0.0228   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.1173    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.3071    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    1.0955    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.3246    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    0.0764    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -0.6175    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785    1.8741   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3913    2.6008   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5321    2.8782   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7305    4.6014   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1558    3.5220   -2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9861    4.2139    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1663    5.2768   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2060    4.5659    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4923    2.2828   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4696    1.8121   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5748    0.3492   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8900   -0.0093   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8495    0.5162    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5105   -1.1090   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8597   -1.9401    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660   -1.4420    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6923   -0.2223    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666    1.7455    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1743    2.7110    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    1.5932    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234    0.9642   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.1372   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    0.2689   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -1.7586    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -0.2994   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -2.0282   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -1.6134   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -3.1652    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -3.3399   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.3926    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -3.8036    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -2.4835   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -3.2025   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -5.2787    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -4.2714    4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -3.3728    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1236    1.1958    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.2862    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4447   -1.6483    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.0336    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902   -0.7137    3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039881 (Congmunoside XV)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.650  -1.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.033  -1.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.265  -1.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.265   0.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.265   2.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.034   5.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.034   3.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.648   2.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.422   3.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.033   2.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.033   1.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.650   0.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.650   2.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.650   5.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.650   3.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.418   2.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.418   1.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.034   0.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.648   1.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.648  -0.307   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.650   0.463   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.650   2.001   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.036   2.771   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.418  -0.307   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.263   1.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.034   0.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.034  -1.074   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.645  -1.844   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.493  -3.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.263  -1.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.033  -3.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.650   7.234   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.418   5.851   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.188   7.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.689  -2.614   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.689  -4.154   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.024  -4.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.359  -4.154   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.359  -2.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.024  -1.844   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.024  -6.464   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.359  -7.234   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.693  -4.924   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.693  -1.844   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.024  -0.307   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.024   1.233   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.028  -2.614   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.363  -1.844   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.695  -2.614   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.695  -4.154   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.363  -4.924   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.028  -4.154   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.363  -6.464   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.695  -7.234   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.029  -4.924   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.029  -1.844   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.363  -0.307   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -10.029  -0.307   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.695   0.463   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.695   2.001   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.029   2.771   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.367   2.001   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.367   0.463   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.701   2.771   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.036   2.001   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.029   4.324   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.363   2.771   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.363   1.233   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.689   2.001   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.689   3.541   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.024   4.324   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.359   3.541   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -3.359   2.001   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -4.693   4.324   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.028   3.541   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -2.024   5.851   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.645   4.324   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.645   1.233   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   35                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39   47                                                       
CONECT   45   40   46                                                       
CONECT   46   45   69   73                                                  
CONECT   47   44   48   52                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   47   51                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   49   58                                                       
CONECT   57   48                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60   68                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   58   62                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   59                                                            
CONECT   69   46   70   78                                                  
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74                                                  
CONECT   73   46   72                                                       
CONECT   74   72   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   70                                                            
CONECT   78   69                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END
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3D PDB for HMDB0039881 (Congmunoside XV)

COMPND    HMDB0039881
HETATM    1  C1  UNL     1     -10.056   3.554  -2.795  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.790   3.115  -1.341  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.019   4.357  -0.514  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.797   2.029  -1.065  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.089   0.699  -0.773  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.154   0.918   0.411  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.972   1.450   1.514  1.00  0.00           C  
HETATM    8  O1  UNL     1      -9.867   2.528   2.096  1.00  0.00           O  
HETATM    9  O2  UNL     1     -11.010   0.603   1.957  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.625  -0.430   0.809  1.00  0.00           C  
HETATM   11  O3  UNL     1      -9.623  -1.038   1.595  1.00  0.00           O  
HETATM   12  C9  UNL     1      -7.377  -0.413   1.661  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.340   0.588   1.163  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.382   1.748   2.169  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.846   1.044  -0.127  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.284   0.649  -1.207  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.113  -0.280  -1.286  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.647  -0.829   0.016  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.187  -1.242  -0.102  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.827  -1.242  -1.595  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.930  -2.657   0.375  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.780  -2.725   1.389  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.612  -2.038   0.796  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.632  -2.308   1.331  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.474  -2.983   0.483  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.803  -4.205   0.986  1.00  0.00           O  
HETATM   27  C22 UNL     1       2.517  -4.265   2.137  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.553  -4.288   3.324  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.708  -5.378   3.268  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.477  -3.160   2.362  1.00  0.00           C  
HETATM   31  O7  UNL     1       4.669  -3.719   2.862  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.812  -2.330   1.160  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.182  -1.075   1.668  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.493  -0.744   1.481  1.00  0.00           C  
HETATM   35  O9  UNL     1       6.229  -0.693   2.663  1.00  0.00           O  
HETATM   36  C27 UNL     1       7.594  -0.679   2.416  1.00  0.00           C  
HETATM   37  C28 UNL     1       8.373   0.168   3.378  1.00  0.00           C  
HETATM   38  O10 UNL     1       8.218  -0.284   4.708  1.00  0.00           O  
HETATM   39  C29 UNL     1       7.902  -0.251   0.996  1.00  0.00           C  
HETATM   40  O11 UNL     1       9.273   0.088   1.010  1.00  0.00           O  
HETATM   41  C30 UNL     1       7.048   0.869   0.529  1.00  0.00           C  
HETATM   42  O12 UNL     1       7.377   2.095   1.073  1.00  0.00           O  
HETATM   43  C31 UNL     1       7.702   3.100   0.179  1.00  0.00           C  
HETATM   44  O13 UNL     1       7.003   4.257   0.389  1.00  0.00           O  
HETATM   45  C32 UNL     1       7.219   5.196  -0.576  1.00  0.00           C  
HETATM   46  C33 UNL     1       7.068   4.750  -1.991  1.00  0.00           C  
HETATM   47  O14 UNL     1       7.329   5.888  -2.793  1.00  0.00           O  
HETATM   48  C34 UNL     1       8.639   5.720  -0.367  1.00  0.00           C  
HETATM   49  O15 UNL     1       8.927   6.716  -1.266  1.00  0.00           O  
HETATM   50  C35 UNL     1       9.635   4.613  -0.362  1.00  0.00           C  
HETATM   51  O16 UNL     1      10.031   4.251  -1.663  1.00  0.00           O  
HETATM   52  C36 UNL     1       9.182   3.396   0.393  1.00  0.00           C  
HETATM   53  O17 UNL     1       9.426   3.420   1.743  1.00  0.00           O  
HETATM   54  C37 UNL     1       5.594   0.517   0.678  1.00  0.00           C  
HETATM   55  O18 UNL     1       4.924   0.338  -0.519  1.00  0.00           O  
HETATM   56  C38 UNL     1       2.747  -2.252   0.116  1.00  0.00           C  
HETATM   57  O19 UNL     1       3.201  -2.892  -1.035  1.00  0.00           O  
HETATM   58  C39 UNL     1       3.192  -2.097  -2.156  1.00  0.00           C  
HETATM   59  O20 UNL     1       2.148  -2.551  -2.931  1.00  0.00           O  
HETATM   60  C40 UNL     1       2.283  -3.589  -3.762  1.00  0.00           C  
HETATM   61  C41 UNL     1       1.598  -4.817  -3.171  1.00  0.00           C  
HETATM   62  O21 UNL     1       2.211  -5.138  -1.961  1.00  0.00           O  
HETATM   63  C42 UNL     1       3.739  -3.955  -3.958  1.00  0.00           C  
HETATM   64  O22 UNL     1       3.922  -4.725  -5.107  1.00  0.00           O  
HETATM   65  C43 UNL     1       4.491  -2.660  -4.161  1.00  0.00           C  
HETATM   66  O23 UNL     1       3.796  -1.932  -5.137  1.00  0.00           O  
HETATM   67  C44 UNL     1       4.477  -1.855  -2.846  1.00  0.00           C  
HETATM   68  O24 UNL     1       5.611  -2.223  -2.153  1.00  0.00           O  
HETATM   69  C45 UNL     1      -0.830  -0.563   0.569  1.00  0.00           C  
HETATM   70  C46 UNL     1      -0.156   0.023  -0.607  1.00  0.00           C  
HETATM   71  C47 UNL     1      -0.201   0.117   1.807  1.00  0.00           C  
HETATM   72  C48 UNL     1      -2.304  -0.307   0.663  1.00  0.00           C  
HETATM   73  C49 UNL     1      -2.730   1.096   0.428  1.00  0.00           C  
HETATM   74  C50 UNL     1      -4.048   1.325   1.134  1.00  0.00           C  
HETATM   75  C51 UNL     1      -4.929   0.076   1.192  1.00  0.00           C  
HETATM   76  C52 UNL     1      -4.803  -0.618   2.531  1.00  0.00           C  
HETATM   77  C53 UNL     1      -8.079   1.874  -0.081  1.00  0.00           C  
HETATM   78  C54 UNL     1      -8.391   2.601  -1.324  1.00  0.00           C  
HETATM   79  H1  UNL     1      -9.532   2.878  -3.506  1.00  0.00           H  
HETATM   80  H2  UNL     1      -9.730   4.601  -2.879  1.00  0.00           H  
HETATM   81  H3  UNL     1     -11.156   3.522  -2.937  1.00  0.00           H  
HETATM   82  H4  UNL     1     -10.986   4.214   0.056  1.00  0.00           H  
HETATM   83  H5  UNL     1     -10.166   5.277  -1.114  1.00  0.00           H  
HETATM   84  H6  UNL     1      -9.206   4.566   0.205  1.00  0.00           H  
HETATM   85  H7  UNL     1     -11.492   2.283  -0.224  1.00  0.00           H  
HETATM   86  H8  UNL     1     -11.470   1.812  -1.931  1.00  0.00           H  
HETATM   87  H9  UNL     1      -9.575   0.349  -1.666  1.00  0.00           H  
HETATM   88  H10 UNL     1     -10.890  -0.009  -0.459  1.00  0.00           H  
HETATM   89  H11 UNL     1     -11.850   0.516   1.398  1.00  0.00           H  
HETATM   90  H12 UNL     1      -8.510  -1.109  -0.086  1.00  0.00           H  
HETATM   91  H13 UNL     1      -9.860  -1.940   1.278  1.00  0.00           H  
HETATM   92  H14 UNL     1      -6.966  -1.442   1.613  1.00  0.00           H  
HETATM   93  H15 UNL     1      -7.692  -0.222   2.700  1.00  0.00           H  
HETATM   94  H16 UNL     1      -7.367   1.746   2.717  1.00  0.00           H  
HETATM   95  H17 UNL     1      -6.174   2.711   1.706  1.00  0.00           H  
HETATM   96  H18 UNL     1      -5.636   1.593   2.991  1.00  0.00           H  
HETATM   97  H19 UNL     1      -6.623   0.964  -2.208  1.00  0.00           H  
HETATM   98  H20 UNL     1      -5.555  -1.137  -1.894  1.00  0.00           H  
HETATM   99  H21 UNL     1      -4.371   0.269  -1.885  1.00  0.00           H  
HETATM  100  H22 UNL     1      -5.216  -1.759   0.222  1.00  0.00           H  
HETATM  101  H23 UNL     1      -2.436  -0.299  -1.950  1.00  0.00           H  
HETATM  102  H24 UNL     1      -2.080  -2.028  -1.816  1.00  0.00           H  
HETATM  103  H25 UNL     1      -3.699  -1.613  -2.212  1.00  0.00           H  
HETATM  104  H26 UNL     1      -3.839  -3.165   0.753  1.00  0.00           H  
HETATM  105  H27 UNL     1      -2.588  -3.340  -0.457  1.00  0.00           H  
HETATM  106  H28 UNL     1      -2.161  -2.393   2.340  1.00  0.00           H  
HETATM  107  H29 UNL     1      -1.550  -3.804   1.481  1.00  0.00           H  
HETATM  108  H30 UNL     1      -0.515  -2.483  -0.248  1.00  0.00           H  
HETATM  109  H31 UNL     1       0.964  -3.202  -0.504  1.00  0.00           H  
HETATM  110  H32 UNL     1       3.026  -5.279   2.184  1.00  0.00           H  
HETATM  111  H33 UNL     1       2.140  -4.271   4.290  1.00  0.00           H  
HETATM  112  H34 UNL     1       0.932  -3.373   3.370  1.00  0.00           H  
HETATM  113  H35 UNL     1       0.050  -5.308   3.999  1.00  0.00           H  
HETATM  114  H36 UNL     1       3.147  -2.476   3.198  1.00  0.00           H  
HETATM  115  H37 UNL     1       5.086  -4.305   2.156  1.00  0.00           H  
HETATM  116  H38 UNL     1       4.778  -2.739   0.731  1.00  0.00           H  
HETATM  117  H39 UNL     1       5.960  -1.565   0.896  1.00  0.00           H  
HETATM  118  H40 UNL     1       7.945  -1.723   2.512  1.00  0.00           H  
HETATM  119  H41 UNL     1       9.465   0.126   3.194  1.00  0.00           H  
HETATM  120  H42 UNL     1       7.991   1.218   3.382  1.00  0.00           H  
HETATM  121  H43 UNL     1       7.362  -0.769   4.816  1.00  0.00           H  
HETATM  122  H44 UNL     1       7.847  -1.118   0.307  1.00  0.00           H  
HETATM  123  H45 UNL     1       9.743  -0.194   0.212  1.00  0.00           H  
HETATM  124  H46 UNL     1       7.189   0.978  -0.576  1.00  0.00           H  
HETATM  125  H47 UNL     1       7.592   2.657  -0.842  1.00  0.00           H  
HETATM  126  H48 UNL     1       6.539   6.067  -0.442  1.00  0.00           H  
HETATM  127  H49 UNL     1       7.776   3.993  -2.339  1.00  0.00           H  
HETATM  128  H50 UNL     1       6.039   4.447  -2.254  1.00  0.00           H  
HETATM  129  H51 UNL     1       6.584   6.520  -2.792  1.00  0.00           H  
HETATM  130  H52 UNL     1       8.630   6.169   0.675  1.00  0.00           H  
HETATM  131  H53 UNL     1       9.822   7.091  -1.097  1.00  0.00           H  
HETATM  132  H54 UNL     1      10.561   4.981   0.144  1.00  0.00           H  
HETATM  133  H55 UNL     1      10.005   5.043  -2.276  1.00  0.00           H  
HETATM  134  H56 UNL     1       9.747   2.533  -0.050  1.00  0.00           H  
HETATM  135  H57 UNL     1       9.286   4.319   2.146  1.00  0.00           H  
HETATM  136  H58 UNL     1       5.025   1.286   1.247  1.00  0.00           H  
HETATM  137  H59 UNL     1       5.200   0.950  -1.242  1.00  0.00           H  
HETATM  138  H60 UNL     1       2.531  -1.175  -0.078  1.00  0.00           H  
HETATM  139  H61 UNL     1       2.832  -1.079  -1.785  1.00  0.00           H  
HETATM  140  H62 UNL     1       1.860  -3.426  -4.790  1.00  0.00           H  
HETATM  141  H63 UNL     1       1.568  -5.646  -3.885  1.00  0.00           H  
HETATM  142  H64 UNL     1       0.564  -4.469  -2.876  1.00  0.00           H  
HETATM  143  H65 UNL     1       1.658  -5.854  -1.523  1.00  0.00           H  
HETATM  144  H66 UNL     1       4.174  -4.445  -3.053  1.00  0.00           H  
HETATM  145  H67 UNL     1       3.333  -5.521  -5.128  1.00  0.00           H  
HETATM  146  H68 UNL     1       5.526  -2.760  -4.461  1.00  0.00           H  
HETATM  147  H69 UNL     1       3.607  -2.573  -5.879  1.00  0.00           H  
HETATM  148  H70 UNL     1       4.531  -0.786  -3.203  1.00  0.00           H  
HETATM  149  H71 UNL     1       5.478  -3.113  -1.778  1.00  0.00           H  
HETATM  150  H72 UNL     1      -0.729   0.951  -0.910  1.00  0.00           H  
HETATM  151  H73 UNL     1       0.040  -0.652  -1.437  1.00  0.00           H  
HETATM  152  H74 UNL     1       0.849   0.468  -0.336  1.00  0.00           H  
HETATM  153  H75 UNL     1      -0.774  -0.130   2.721  1.00  0.00           H  
HETATM  154  H76 UNL     1      -0.124   1.196   1.703  1.00  0.00           H  
HETATM  155  H77 UNL     1       0.850  -0.286   1.839  1.00  0.00           H  
HETATM  156  H78 UNL     1      -2.502  -0.497   1.753  1.00  0.00           H  
HETATM  157  H79 UNL     1      -2.724   1.418  -0.631  1.00  0.00           H  
HETATM  158  H80 UNL     1      -2.019   1.840   0.916  1.00  0.00           H  
HETATM  159  H81 UNL     1      -4.539   2.178   0.665  1.00  0.00           H  
HETATM  160  H82 UNL     1      -3.817   1.583   2.208  1.00  0.00           H  
HETATM  161  H83 UNL     1      -4.445  -1.648   2.487  1.00  0.00           H  
HETATM  162  H84 UNL     1      -4.225   0.034   3.262  1.00  0.00           H  
HETATM  163  H85 UNL     1      -5.790  -0.714   3.079  1.00  0.00           H  
HETATM  164  H86 UNL     1      -7.947   2.616   0.734  1.00  0.00           H  
HETATM  165  H87 UNL     1      -8.241   2.056  -2.279  1.00  0.00           H  
HETATM  166  H88 UNL     1      -7.689   3.476  -1.387  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    4   78
CONECT    3   82   83   84
CONECT    4    5   85   86
CONECT    5    6   87   88
CONECT    6    7   10   77
CONECT    7    8    8    9
CONECT    9   89
CONECT   10   11   12   90
CONECT   11   91
CONECT   12   13   92   93
CONECT   13   14   15   75
CONECT   14   94   95   96
CONECT   15   16   16   77
CONECT   16   17   97
CONECT   17   18   98   99
CONECT   18   19   75  100
CONECT   19   20   21   72
CONECT   20  101  102  103
CONECT   21   22  104  105
CONECT   22   23  106  107
CONECT   23   24   69  108
CONECT   24   25
CONECT   25   26   56  109
CONECT   26   27
CONECT   27   28   30  110
CONECT   28   29  111  112
CONECT   29  113
CONECT   30   31   32  114
CONECT   31  115
CONECT   32   33   56  116
CONECT   33   34
CONECT   34   35   54  117
CONECT   35   36
CONECT   36   37   39  118
CONECT   37   38  119  120
CONECT   38  121
CONECT   39   40   41  122
CONECT   40  123
CONECT   41   42   54  124
CONECT   42   43
CONECT   43   44   52  125
CONECT   44   45
CONECT   45   46   48  126
CONECT   46   47  127  128
CONECT   47  129
CONECT   48   49   50  130
CONECT   49  131
CONECT   50   51   52  132
CONECT   51  133
CONECT   52   53  134
CONECT   53  135
CONECT   54   55  136
CONECT   55  137
CONECT   56   57  138
CONECT   57   58
CONECT   58   59   67  139
CONECT   59   60
CONECT   60   61   63  140
CONECT   61   62  141  142
CONECT   62  143
CONECT   63   64   65  144
CONECT   64  145
CONECT   65   66   67  146
CONECT   66  147
CONECT   67   68  148
CONECT   68  149
CONECT   69   70   71   72
CONECT   70  150  151  152
CONECT   71  153  154  155
CONECT   72   73  156
CONECT   73   74  157  158
CONECT   74   75  159  160
CONECT   75   76
CONECT   76  161  162  163
CONECT   77   78  164
CONECT   78  165  166
END
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SMILES for HMDB0039881 (Congmunoside XV)

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for HMDB0039881 (Congmunoside XV)

InChI=1S/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,69,70)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Chemical FormulaC54H88O24
Average Molecular Weight1121.2621
Monoisotopic Molecular Weight1120.566553744
IUPAC Name10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number374807-02-0
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,69,70)
InChI KeyOTHFLJIHGAFUCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+324.432859911
AllCCS[M+H-H2O]+324.832859911
AllCCS[M+NH4]+323.932859911
AllCCS[M+Na]+323.832859911
AllCCS[M-H]-289.332859911
AllCCS[M+Na-2H]-295.632859911
AllCCS[M+HCOO]-302.432859911

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB019540
KNApSAcK IDC00054461
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752743
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.