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Showing metabocard for Melongoside K (HMDB0040948)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:33:57 UTC
Update Date2022-03-07 02:56:48 UTC
HMDB IDHMDB0040948
Secondary Accession Numbers
  • HMDB40948
Metabolite Identification
Common NameMelongoside K
DescriptionMelongoside K 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. Based on a literature review a small amount of articles have been published on Melongoside K.
Structure
Data?1563863607
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040948 (Melongoside K)


  Mrv0541 02241209512D          

 73 82  0  0  0  0            999 V2000
    3.3784    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1338   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -2.2525    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 HMDB0040948 (Melongoside K)

HMDB0040948
     RDKit          3D
Melongoside K
155164  0  0  0  0  0  0  0  0999 V2000
   12.8486   -1.6947   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4924   -2.9007    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377   -3.8174    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695   -4.0408    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923   -2.6768    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7141   -1.9453    1.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9629   -2.5008    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -1.9443    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -1.0811    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.4516   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0871    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.3262   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.2700   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    0.4825   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    0.9333   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2658   -2.2963   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -0.4426   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -0.3857   -3.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    0.6489   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.3368    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.7387    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.0925    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.7597    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    2.1175    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.2800    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -0.9909    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -1.9795    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.2683    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.8151    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0916   -4.1919    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631   -0.7877    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8207   -1.8450   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040948 (Melongoside K)


  Mrv0541 02241209512D          

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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 72  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 48  1  0  0  0  0
 43 44  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
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 53 54  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 73  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040948

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3

> <INCHI_KEY>
AENUWGNJANYUDQ-UHFFFAOYSA-N

> <FORMULA>
C51H82O22

> <MOLECULAR_WEIGHT>
1047.1836

> <EXACT_MASS>
1046.529774308

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
111.87113372611853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.1091271619999996

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193145958519361

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754593316656646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
335.06

> <JCHEM_REFRACTIVITY>
248.3754

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040948 (Melongoside K)

HMDB0040948
     RDKit          3D
Melongoside K
155164  0  0  0  0  0  0  0  0999 V2000
   12.8486   -1.6947   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4924   -2.9007    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377   -3.8174    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695   -4.0408    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923   -2.6768    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7141   -1.9453    1.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9629   -2.5008    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -1.9443    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -1.0811    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.4516   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0871    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.3262   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.2700   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    0.4825   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    0.9333   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.6622   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.2213   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.3633   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    2.2084   -2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    3.0971   -3.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    4.3691   -3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    5.4369   -3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    6.6795   -3.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    4.6558   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    5.8805   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    3.6238   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    4.0627   -0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    4.1684    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    3.3690    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    3.9786    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    4.4079   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    5.0666    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6597    4.5412    2.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    5.7388    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816    7.0787    2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    5.6127    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    6.1006    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    2.3910   -1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    1.3176   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    0.6228   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.6124   -2.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -1.7144   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.1641   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -2.4774   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -1.7622   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -2.0142   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0756   -3.0928    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -4.1018    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -5.2439    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372   -6.2021    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -7.3618    1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8018   -5.0559    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2976   -5.8909    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1811   -3.6490    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0438   -3.3903    2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4574   -2.6088    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2658   -2.2963   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -0.4426   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -0.3857   -3.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    0.6489   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.3368    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.7387    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.0925    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.7597    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    2.1175    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.2800    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -0.9909    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -1.9795    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.2683    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.8151    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -2.1159    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640   -2.7477    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   -4.1919    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631   -0.7877    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8207   -1.8450   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -1.5742   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4727   -3.4189    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -4.8082   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2716   -3.3812   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116   -4.6868    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -4.4792    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -1.7360    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   -3.3752    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -0.3879    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    0.4145   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -1.2861   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.7780    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.4303   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0501   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -1.3355   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.6461   -3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    2.7784   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930    1.5097   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    0.4664   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    1.2030   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    4.5564   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    5.2665   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    5.3774   -4.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    7.4183   -3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    4.7581   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    5.7378   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    3.4018   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    3.8089    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    3.1626    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077    5.1020   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    4.8203   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    3.5081   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395    5.8225    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    4.3970    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    5.2714    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    7.6314    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    6.2771   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    5.8162    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    2.5722   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.1691   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -2.5679   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -3.1069   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.4517    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -3.0826    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -2.5516   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532   -3.4990   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1625   -5.8003   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -6.4380    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -5.7799    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221   -8.1285    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3741   -5.3681    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4494   -5.4335    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2882   -3.5633    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190   -2.7072    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3463   -1.7203    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7761   -1.4640   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096   -0.3980   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    0.4942   -3.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    1.5861   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    0.5237    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.5410    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.0464    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.3014    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.9969   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.6944    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    2.6768    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.8534    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    1.0631    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -1.4710    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -0.7987    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -2.6080    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -2.7048    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   -0.4906    3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -1.6341    3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    0.0537    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -2.7913    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5254   -2.2723    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -4.2229    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -4.6654    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -4.7631    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for HMDB0040948 (Melongoside K)

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       6.306   0.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.773  -0.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.862  -2.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.760  -3.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.850  -4.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.385  -4.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.054  -4.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.718  -4.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.718  -2.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.062  -1.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.385  -2.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.565  -1.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.054  -6.508   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.713  -7.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.369  -6.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.951  -7.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.295  -6.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.295  -4.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.949  -4.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.392  -4.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.392  -3.417   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.616  -7.256   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.960  -6.479   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.281  -7.241   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.624  -6.467   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.945  -7.228   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.292  -6.451   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.521  -1.935   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.867  -1.158   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.867   0.366   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.521   1.143   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.162   5.743   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.841   4.982   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.498   5.759   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.498   7.282   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.170   5.743   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.849   4.982   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.849   3.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.170   2.666   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.488   3.428   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.230  -2.984   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.230  -1.445   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.638  -2.078   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.887  -1.181   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.735   0.350   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.984   1.248   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.332   0.984   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.081   0.086   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.945  -4.151   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.624  -4.912   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.281  -4.136   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.960  -4.928   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.216  -3.920   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.216  -1.935   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.534  -1.176   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.281  -2.612   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.001  -1.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.320  -2.379   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -10.664  -1.601   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.984  -2.363   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.655   0.714   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.001  -0.063   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.320   0.699   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.664  -0.047   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.984   0.714   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.852   2.694   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.852   1.143   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.534   0.381   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.188   1.127   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.188   2.681   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.841   3.458   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.498   2.653   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -9.320   2.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   52                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   50                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   54                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   71                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   37   39   72                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    4   42                                                       
CONECT   42    2   41   43   48                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   42   47                                                       
CONECT   49   50                                                            
CONECT   50   25   49   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   23   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   29   53   55                                                  
CONECT   55   54   68                                                       
CONECT   56   51   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   57   61   63                                                  
CONECT   63   62   64   73                                                  
CONECT   64   59   63   65                                                  
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   66   68                                                       
CONECT   68   55   67   69                                                  
CONECT   69   30   68   70                                                  
CONECT   70   69   71                                                       
CONECT   71   33   70   72                                                  
CONECT   72   38   71                                                       
CONECT   73   63                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END
Download

3D PDB for HMDB0040948 (Melongoside K)

COMPND    HMDB0040948
HETATM    1  C1  UNL     1      12.849  -1.695  -0.104  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.492  -2.901   0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.538  -3.817   0.051  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.270  -4.041   0.888  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.792  -2.677   1.291  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.714  -1.945   1.992  1.00  0.00           O  
HETATM    7  C6  UNL     1      11.963  -2.501   2.101  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.526  -1.944   0.106  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.574  -1.081   0.531  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.661  -0.452  -0.470  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.541  -0.087   0.524  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.302   0.326  -0.132  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.005  -0.270  -1.485  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.809   0.483  -2.015  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.859   0.933  -1.254  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.730   1.662  -1.881  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.386   1.221  -1.333  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.421   2.363  -1.443  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.383   2.208  -2.404  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.206   3.097  -3.473  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.643   4.369  -3.187  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.631   5.437  -3.640  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.166   6.679  -3.314  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.954   4.656  -1.768  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.630   5.880  -1.701  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.837   3.624  -1.098  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.138   4.063  -0.970  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.566   4.168   0.345  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.636   3.369   0.580  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.862   3.979   0.573  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.231   4.408  -0.836  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.067   5.067   1.568  1.00  0.00           C  
HETATM   33  O9  UNL     1      -7.660   4.541   2.713  1.00  0.00           O  
HETATM   34  C25 UNL     1      -5.771   5.739   1.860  1.00  0.00           C  
HETATM   35  O10 UNL     1      -5.982   7.079   2.181  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.779   5.613   0.731  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.571   6.101   1.226  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.811   2.391  -1.924  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.280   1.318  -1.215  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.292   0.623  -1.850  1.00  0.00           C  
HETATM   41  O13 UNL     1      -3.833  -0.612  -2.219  1.00  0.00           O  
HETATM   42  C29 UNL     1      -4.359  -1.714  -1.629  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.619  -2.164  -0.368  1.00  0.00           C  
HETATM   44  O14 UNL     1      -2.289  -2.477  -0.653  1.00  0.00           O  
HETATM   45  C31 UNL     1      -5.837  -1.762  -1.441  1.00  0.00           C  
HETATM   46  O15 UNL     1      -6.211  -2.014  -0.122  1.00  0.00           O  
HETATM   47  C32 UNL     1      -7.076  -3.093   0.016  1.00  0.00           C  
HETATM   48  O16 UNL     1      -6.578  -4.102   0.801  1.00  0.00           O  
HETATM   49  C33 UNL     1      -7.330  -5.244   0.702  1.00  0.00           C  
HETATM   50  C34 UNL     1      -6.837  -6.202   1.795  1.00  0.00           C  
HETATM   51  O17 UNL     1      -7.607  -7.362   1.688  1.00  0.00           O  
HETATM   52  C35 UNL     1      -8.802  -5.056   0.941  1.00  0.00           C  
HETATM   53  O18 UNL     1      -9.298  -5.891   1.953  1.00  0.00           O  
HETATM   54  C36 UNL     1      -9.181  -3.649   1.291  1.00  0.00           C  
HETATM   55  O19 UNL     1      -9.044  -3.390   2.657  1.00  0.00           O  
HETATM   56  C37 UNL     1      -8.457  -2.609   0.486  1.00  0.00           C  
HETATM   57  O20 UNL     1      -9.266  -2.296  -0.623  1.00  0.00           O  
HETATM   58  C38 UNL     1      -6.469  -0.443  -1.910  1.00  0.00           C  
HETATM   59  O21 UNL     1      -6.327  -0.386  -3.274  1.00  0.00           O  
HETATM   60  C39 UNL     1      -5.631   0.649  -1.206  1.00  0.00           C  
HETATM   61  O22 UNL     1      -5.673   0.337   0.127  1.00  0.00           O  
HETATM   62  C40 UNL     1       0.412   0.739   0.052  1.00  0.00           C  
HETATM   63  C41 UNL     1       1.608  -0.092   0.464  1.00  0.00           C  
HETATM   64  C42 UNL     1       2.831   0.760   0.203  1.00  0.00           C  
HETATM   65  C43 UNL     1       2.451   2.117   0.874  1.00  0.00           C  
HETATM   66  C44 UNL     1       4.106   0.280   0.789  1.00  0.00           C  
HETATM   67  C45 UNL     1       4.037  -0.991   1.592  1.00  0.00           C  
HETATM   68  C46 UNL     1       5.121  -1.979   1.334  1.00  0.00           C  
HETATM   69  C47 UNL     1       6.449  -1.268   1.458  1.00  0.00           C  
HETATM   70  C48 UNL     1       6.532  -0.815   2.911  1.00  0.00           C  
HETATM   71  C49 UNL     1       7.572  -2.116   1.063  1.00  0.00           C  
HETATM   72  C50 UNL     1       8.464  -2.748   2.051  1.00  0.00           C  
HETATM   73  C51 UNL     1       8.092  -4.192   2.265  1.00  0.00           C  
HETATM   74  H1  UNL     1      12.963  -0.788   0.519  1.00  0.00           H  
HETATM   75  H2  UNL     1      13.821  -1.845  -0.629  1.00  0.00           H  
HETATM   76  H3  UNL     1      12.053  -1.574  -0.883  1.00  0.00           H  
HETATM   77  H4  UNL     1      13.473  -3.419   0.954  1.00  0.00           H  
HETATM   78  H5  UNL     1      12.026  -4.808  -0.081  1.00  0.00           H  
HETATM   79  H6  UNL     1      11.272  -3.381  -0.930  1.00  0.00           H  
HETATM   80  H7  UNL     1      10.512  -4.687   1.737  1.00  0.00           H  
HETATM   81  H8  UNL     1       9.541  -4.479   0.170  1.00  0.00           H  
HETATM   82  H9  UNL     1      12.655  -1.736   2.518  1.00  0.00           H  
HETATM   83  H10 UNL     1      12.020  -3.375   2.783  1.00  0.00           H  
HETATM   84  H11 UNL     1       8.887  -0.388   1.330  1.00  0.00           H  
HETATM   85  H12 UNL     1       8.050   0.414  -0.998  1.00  0.00           H  
HETATM   86  H13 UNL     1       7.314  -1.286  -1.137  1.00  0.00           H  
HETATM   87  H14 UNL     1       6.970   0.778   1.104  1.00  0.00           H  
HETATM   88  H15 UNL     1       5.422   1.430  -0.384  1.00  0.00           H  
HETATM   89  H16 UNL     1       5.849   0.050  -2.156  1.00  0.00           H  
HETATM   90  H17 UNL     1       4.903  -1.336  -1.543  1.00  0.00           H  
HETATM   91  H18 UNL     1       3.758   0.646  -3.112  1.00  0.00           H  
HETATM   92  H19 UNL     1       1.883   2.778  -1.774  1.00  0.00           H  
HETATM   93  H20 UNL     1       1.693   1.510  -2.979  1.00  0.00           H  
HETATM   94  H21 UNL     1      -0.037   0.466  -2.036  1.00  0.00           H  
HETATM   95  H22 UNL     1      -1.302   1.203  -2.843  1.00  0.00           H  
HETATM   96  H23 UNL     1      -2.549   4.556  -3.795  1.00  0.00           H  
HETATM   97  H24 UNL     1       0.345   5.267  -3.150  1.00  0.00           H  
HETATM   98  H25 UNL     1      -0.567   5.377  -4.741  1.00  0.00           H  
HETATM   99  H26 UNL     1      -0.552   7.418  -3.545  1.00  0.00           H  
HETATM  100  H27 UNL     1      -0.961   4.758  -1.238  1.00  0.00           H  
HETATM  101  H28 UNL     1      -3.577   5.738  -1.905  1.00  0.00           H  
HETATM  102  H29 UNL     1      -2.358   3.402  -0.117  1.00  0.00           H  
HETATM  103  H30 UNL     1      -3.713   3.809   0.965  1.00  0.00           H  
HETATM  104  H31 UNL     1      -7.609   3.163   0.827  1.00  0.00           H  
HETATM  105  H32 UNL     1      -8.108   5.102  -0.805  1.00  0.00           H  
HETATM  106  H33 UNL     1      -6.408   4.820  -1.414  1.00  0.00           H  
HETATM  107  H34 UNL     1      -7.592   3.508  -1.371  1.00  0.00           H  
HETATM  108  H35 UNL     1      -7.739   5.822   1.087  1.00  0.00           H  
HETATM  109  H36 UNL     1      -8.628   4.397   2.569  1.00  0.00           H  
HETATM  110  H37 UNL     1      -5.372   5.271   2.806  1.00  0.00           H  
HETATM  111  H38 UNL     1      -6.197   7.631   1.397  1.00  0.00           H  
HETATM  112  H39 UNL     1      -5.078   6.277  -0.073  1.00  0.00           H  
HETATM  113  H40 UNL     1      -3.468   5.816   2.172  1.00  0.00           H  
HETATM  114  H41 UNL     1      -3.389   2.572  -2.865  1.00  0.00           H  
HETATM  115  H42 UNL     1      -4.433   1.169  -2.845  1.00  0.00           H  
HETATM  116  H43 UNL     1      -4.129  -2.568  -2.358  1.00  0.00           H  
HETATM  117  H44 UNL     1      -4.101  -3.107  -0.022  1.00  0.00           H  
HETATM  118  H45 UNL     1      -3.659  -1.452   0.450  1.00  0.00           H  
HETATM  119  H46 UNL     1      -1.996  -3.083   0.101  1.00  0.00           H  
HETATM  120  H47 UNL     1      -6.355  -2.552  -2.059  1.00  0.00           H  
HETATM  121  H48 UNL     1      -7.253  -3.499  -1.004  1.00  0.00           H  
HETATM  122  H49 UNL     1      -7.162  -5.800  -0.257  1.00  0.00           H  
HETATM  123  H50 UNL     1      -5.773  -6.438   1.699  1.00  0.00           H  
HETATM  124  H51 UNL     1      -7.029  -5.780   2.809  1.00  0.00           H  
HETATM  125  H52 UNL     1      -7.122  -8.128   1.324  1.00  0.00           H  
HETATM  126  H53 UNL     1      -9.374  -5.368   0.022  1.00  0.00           H  
HETATM  127  H54 UNL     1      -9.449  -5.433   2.801  1.00  0.00           H  
HETATM  128  H55 UNL     1     -10.288  -3.563   1.079  1.00  0.00           H  
HETATM  129  H56 UNL     1      -9.719  -2.707   2.915  1.00  0.00           H  
HETATM  130  H57 UNL     1      -8.346  -1.720   1.122  1.00  0.00           H  
HETATM  131  H58 UNL     1      -9.776  -1.464  -0.476  1.00  0.00           H  
HETATM  132  H59 UNL     1      -7.510  -0.398  -1.536  1.00  0.00           H  
HETATM  133  H60 UNL     1      -6.390   0.494  -3.678  1.00  0.00           H  
HETATM  134  H61 UNL     1      -6.185   1.586  -1.421  1.00  0.00           H  
HETATM  135  H62 UNL     1      -6.571   0.524   0.475  1.00  0.00           H  
HETATM  136  H63 UNL     1       0.201   1.541   0.821  1.00  0.00           H  
HETATM  137  H64 UNL     1      -0.474   0.046   0.186  1.00  0.00           H  
HETATM  138  H65 UNL     1       1.443  -0.301   1.540  1.00  0.00           H  
HETATM  139  H66 UNL     1       1.619  -0.997  -0.163  1.00  0.00           H  
HETATM  140  H67 UNL     1       1.770   2.694   0.254  1.00  0.00           H  
HETATM  141  H68 UNL     1       3.388   2.677   1.062  1.00  0.00           H  
HETATM  142  H69 UNL     1       1.994   1.853   1.855  1.00  0.00           H  
HETATM  143  H70 UNL     1       4.375   1.063   1.584  1.00  0.00           H  
HETATM  144  H71 UNL     1       3.014  -1.471   1.499  1.00  0.00           H  
HETATM  145  H72 UNL     1       4.072  -0.799   2.715  1.00  0.00           H  
HETATM  146  H73 UNL     1       5.018  -2.608   0.452  1.00  0.00           H  
HETATM  147  H74 UNL     1       5.110  -2.705   2.207  1.00  0.00           H  
HETATM  148  H75 UNL     1       7.556  -0.491   3.178  1.00  0.00           H  
HETATM  149  H76 UNL     1       6.253  -1.634   3.602  1.00  0.00           H  
HETATM  150  H77 UNL     1       5.879   0.054   3.109  1.00  0.00           H  
HETATM  151  H78 UNL     1       7.304  -2.791   0.248  1.00  0.00           H  
HETATM  152  H79 UNL     1       8.525  -2.272   3.028  1.00  0.00           H  
HETATM  153  H80 UNL     1       7.149  -4.223   2.871  1.00  0.00           H  
HETATM  154  H81 UNL     1       8.861  -4.665   2.943  1.00  0.00           H  
HETATM  155  H82 UNL     1       7.914  -4.763   1.354  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    7   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6    8   72
CONECT    6    7
CONECT    7   82   83
CONECT    8    9
CONECT    9   10   71   84
CONECT   10   11   85   86
CONECT   11   12   69   87
CONECT   12   13   66   88
CONECT   13   14   89   90
CONECT   14   15   15   91
CONECT   15   16   64
CONECT   16   17   92   93
CONECT   17   18   62   94
CONECT   18   19
CONECT   19   20   38   95
CONECT   20   21
CONECT   21   22   24   96
CONECT   22   23   97   98
CONECT   23   99
CONECT   24   25   26  100
CONECT   25  101
CONECT   26   27   38  102
CONECT   27   28
CONECT   28   29   36  103
CONECT   29   30
CONECT   30   31   32  104
CONECT   31  105  106  107
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35   36  110
CONECT   35  111
CONECT   36   37  112
CONECT   37  113
CONECT   38   39  114
CONECT   39   40
CONECT   40   41   60  115
CONECT   41   42
CONECT   42   43   45  116
CONECT   43   44  117  118
CONECT   44  119
CONECT   45   46   58  120
CONECT   46   47
CONECT   47   48   56  121
CONECT   48   49
CONECT   49   50   52  122
CONECT   50   51  123  124
CONECT   51  125
CONECT   52   53   54  126
CONECT   53  127
CONECT   54   55   56  128
CONECT   55  129
CONECT   56   57  130
CONECT   57  131
CONECT   58   59   60  132
CONECT   59  133
CONECT   60   61  134
CONECT   61  135
CONECT   62   63  136  137
CONECT   63   64  138  139
CONECT   64   65   66
CONECT   65  140  141  142
CONECT   66   67  143
CONECT   67   68  144  145
CONECT   68   69  146  147
CONECT   69   70   71
CONECT   70  148  149  150
CONECT   71   72  151
CONECT   72   73  152
CONECT   73  153  154  155
END
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SMILES for HMDB0040948 (Melongoside K)

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0040948 (Melongoside K)

InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H82O22
Average Molecular Weight1047.1836
Monoisotopic Molecular Weight1046.529774308
IUPAC Name2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number94696-62-5
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
InChI KeyAENUWGNJANYUDQ-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
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP0.11ALOGPS
logP-1.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area335.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity248.38 m³·mol⁻¹ChemAxon
Polarizability111.87 ųChemAxon
Number of Rings10ChemAxon
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]-350.00530932474
DeepCCS[M+Na]+323.97630932474
AllCCS[M+H]+300.932859911
AllCCS[M+H-H2O]+301.532859911
AllCCS[M+NH4]+300.332859911
AllCCS[M+Na]+300.132859911
AllCCS[M-H]-282.632859911
AllCCS[M+Na-2H]-288.932859911
AllCCS[M+HCOO]-295.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 10V, Positive-QTOFsplash10-016r-9104520772-bf780c165143764048ad2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 20V, Positive-QTOFsplash10-016r-3223660950-e7f95bfc709830383fc72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 40V, Positive-QTOFsplash10-0170-9404560831-d27bcf28e5fbbacaa3be2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 10V, Negative-QTOFsplash10-02bb-9202201230-c3f38e983f7420bc04ed2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 20V, Negative-QTOFsplash10-03fr-9604512330-16fdfbdb2bef2a4362c92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 40V, Negative-QTOFsplash10-03fu-4913310100-823c7e8cca900960ecb12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 10V, Positive-QTOFsplash10-0002-9600000152-9239a439670a74f89fb52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 20V, Positive-QTOFsplash10-000b-9801000531-c09adbe8b92b5ed9c49d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 40V, Positive-QTOFsplash10-006w-9400000011-0eb270f2c9d98afe07b12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 10V, Negative-QTOFsplash10-0002-9100000030-7ba8695bc51c0e2809602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 20V, Negative-QTOFsplash10-06r2-9200100025-965a08b43a5da3327aeb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside K 40V, Negative-QTOFsplash10-0a4l-7000030912-0e8d6479c23ed2d5819b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020794
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71307305
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.