Hmdb loader

Showing metabocard for Quinquenoside I (HMDB0032814)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:59 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032814
Secondary Accession Numbers
  • HMDB32814
Metabolite Identification
Common NameQuinquenoside I
DescriptionQuinquenoside I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Quinquenoside I is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862311
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032814 (Quinquenoside I)


  Mrv0541 05061306432D          

 71 77  0  0  0  0            999 V2000
    6.1282    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    2.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691    3.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -1.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8065   -3.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6652   -2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8073   -2.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -3.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0945   -1.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5231   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3504    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    4.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8413    3.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    3.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    6.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 50  1  0  0  0  0
 40 41  1  0  0  0  0
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 65 68  1  0  0  0  0
 66 67  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032814 (Quinquenoside I)

HMDB0032814
     RDKit          3D
Quinquenoside I
157163  0  0  0  0  0  0  0  0999 V2000
   15.0718    1.2752   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6600    1.6517   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6260    0.8420   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525    1.3095   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3222    0.5082   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9533    2.5508   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    3.0814   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159    2.4073    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356    1.0844    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    0.7369    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332   -0.4872    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -0.7599   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -1.4542    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -1.8344    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.2163    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1815    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -1.3314    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -0.5123    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.9160    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.0286   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5048   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.9450   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.8621   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -2.2373   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.7814    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3888    0.8620    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0711    0.9711    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9837   -0.2982    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6998   -0.9398    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082   -2.6575    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923   -3.0076   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315   -2.5348    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871   -3.2858    2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786   -1.1050    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -0.7982    2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    0.5730   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -0.4295   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.1406   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.4305   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -0.9373   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.1209   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.2692   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.6004    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -3.5413    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -4.5066    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276   -5.4779    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -3.0730   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -3.8040   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -1.5955   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.1428   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    0.7583    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586   -0.1575    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052    2.1010    2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    2.9857    3.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386    2.6558    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    2.1241    1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1619    0.2493   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7397    1.3802   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4874    1.9635   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390    2.6268   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7862   -0.1315   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    4.1307   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842    3.2843   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.9096    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    1.5844    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    0.1902   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.7663    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.3719    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -3.0537    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032814 (Quinquenoside I)


  Mrv0541 05061306432D          

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 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  0  0  0  0
 40 41  1  0  0  0  0
 40 56  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 61 66  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 70  1  0  0  0  0
 64 65  1  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 65 68  1  0  0  0  0
 66 67  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032814

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C(CCC43C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+

> <INCHI_KEY>
BTRPYCUFCMLYGV-ZRDIBKRKSA-N

> <FORMULA>
C52H86O19

> <MOLECULAR_WEIGHT>
1015.2278

> <EXACT_MASS>
1014.57633057

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
111.09032107809062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-but-2-enoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.0368176133333367

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313121987439079

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847105655774998

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377769780388

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
253.94850000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032814 (Quinquenoside I)

HMDB0032814
     RDKit          3D
Quinquenoside I
157163  0  0  0  0  0  0  0  0999 V2000
   15.0718    1.2752   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6600    1.6517   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6260    0.8420   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525    1.3095   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3222    0.5082   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9533    2.5508   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    3.0814   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159    2.4073    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356    1.0844    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    0.7369    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332   -0.4872    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -0.7599   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -1.4542    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -1.8344    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.2163    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1815    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -1.3314    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -0.5123    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.9160    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.0286   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5048   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.9450   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.8621   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -2.2373   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.7814    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.0512    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.8620    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    1.0166    2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    0.4499   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    1.2553   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714    1.8574   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    2.9379    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644    2.5893   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659    3.3496   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5835    2.6433   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0695    3.0263    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990    2.2694    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5435    4.2095    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711    0.9711    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -0.2157    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9837   -0.2982    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4537   -1.5148    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6881   -1.8566    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6998   -0.9398    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082   -2.6575    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923   -3.0076   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315   -2.5348    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871   -3.2858    2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786   -1.1050    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -0.7982    2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    0.5730   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -0.4295   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.1406   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.4305   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -0.9373   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.1209   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.2692   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.6004    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -3.5413    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -4.5066    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276   -5.4779    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -3.0730   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -3.8040   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -1.5955   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.1428   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    0.7583    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586   -0.1575    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052    2.1010    2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    2.9857    3.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386    2.6558    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    2.1241    1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1619    0.2493   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7397    1.3802   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4874    1.9635   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390    2.6268   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7862   -0.1315   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    4.1307   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842    3.2843   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.9096    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    1.5844    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    0.1902   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.7663    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.3719    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -3.0537    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.5325    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.6820    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.0077    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    1.0411    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    1.3536   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.6100    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.1517   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.5920   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -0.8439   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -2.0048   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.4285   -3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -2.2432   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -2.6392   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -2.9687   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -1.8644    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.7851    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.4603    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.8622    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.7063    2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.5358    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    2.3019   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2159    2.6765    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    3.1798    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    3.8419    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.9365   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    3.3437   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586    4.3441   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    3.7217   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9984    1.7893   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7769    1.7906    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    1.5441    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9515    2.9770    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2358    4.5275    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5013    5.1039    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5479    4.0721    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4479   -0.8290   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8004   -1.3961   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3396   -1.9692    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0365   -2.8674    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1327   -0.8112    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0656   -3.5752    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7009   -3.8976   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -2.8866    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -3.9412    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -0.8798    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    0.1923    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881    1.2997   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.0157   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -1.4411   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.3630   -3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    1.4502   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    2.2658   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    1.8451   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.8010   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -2.8733   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.6418   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.8356   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.9258   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.0580   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -4.1418    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -3.8655    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -4.9915    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -5.7781    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -3.3545   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -4.3999   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.4670   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -0.1695   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731    0.4336    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681   -0.3599    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695    1.9360    3.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618    3.0083    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    3.7524    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587    1.6635    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 71157  1  0
M  END
Download

PDB for HMDB0032814 (Quinquenoside I)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.439   4.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.975   4.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.831   3.580   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.366   4.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.901   4.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.139  -0.793   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.427   0.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.892   0.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.796   1.345   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.891   2.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.426   2.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.092   2.883   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.759   2.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.759   0.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.094  -0.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.015  -1.506   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.871   4.423   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.094  -1.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.761  -2.507   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.427  -1.738   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.426  -0.198   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.425   1.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.841   5.520   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.262   6.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.583   5.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.048   4.692   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.092   0.571   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.241  -0.199   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.240  -1.739   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.574  -2.510   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.908  -1.741   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.908  -0.201   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.243   0.569   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.243   2.109   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.910   2.879   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.239  -7.131   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.573  -6.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.906  -7.133   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.906  -8.673   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.908  -4.825   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.575  -4.054   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.241  -4.823   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.908  -4.053   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.574  -4.822   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.240  -4.051   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.241  -2.511   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.575  -1.742   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.576  -0.202   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.910   0.567   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.240  -6.363   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.574  -7.134   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.909  -2.513   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.817  -3.868   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.094  -2.509   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.629  -3.869   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.242  -4.055   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -13.243  -2.515   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -14.576  -4.826   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -15.910  -4.056   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -17.243  -4.827   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.810   6.664   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.285   8.129   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.254   9.273   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.748   8.952   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.273   7.487   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.304   6.343   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.498   5.098   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.766   7.166   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.717  10.096   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       6.729  10.738   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       5.698  11.882   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   54                                                  
CONECT   21   14   20   22   27                                             
CONECT   22   21                                                            
CONECT   23    4   61                                                       
CONECT   24   25                                                            
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   54                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38   44                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38                                                            
CONECT   40   41   56                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   37   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   31   45   47                                                  
CONECT   47   46   48   52                                                  
CONECT   48   33   47   49                                                  
CONECT   49   48                                                            
CONECT   50   38   42   51                                                  
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   54                                                            
CONECT   54   20   29   53   55                                             
CONECT   55   54                                                            
CONECT   56   40   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   23   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   68                                                  
CONECT   66   61   65   67                                                  
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70   63   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END
Download

3D PDB for HMDB0032814 (Quinquenoside I)

COMPND    HMDB0032814
HETATM    1  C1  UNL     1      15.072   1.275  -1.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.660   1.652  -1.535  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.626   0.842  -1.734  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.252   1.309  -1.444  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.322   0.508  -1.656  1.00  0.00           O  
HETATM    6  O2  UNL     1      10.953   2.551  -0.963  1.00  0.00           O  
HETATM    7  C5  UNL     1       9.698   3.081  -0.662  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.916   2.407   0.393  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.636   1.084   0.170  1.00  0.00           O  
HETATM   10  C7  UNL     1       7.525   0.737   0.997  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.133  -0.487   0.621  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.991  -0.760  -0.010  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.933  -1.454   0.864  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.888  -1.834   0.075  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.695  -1.216   0.283  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.680  -2.182   0.954  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.525  -1.331   1.380  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.082  -0.512   0.222  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.253   0.916   0.499  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.563  -1.029  -0.997  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.054  -0.505  -2.247  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.488  -0.945  -2.385  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.280  -0.862  -1.101  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.040  -2.237  -1.105  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.577  -0.781   0.163  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.264  -0.051   1.297  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.389   0.862   0.929  1.00  0.00           C  
HETATM   28  O6  UNL     1      -4.189   1.017   2.093  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.260   0.450  -0.147  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.275   1.255  -0.783  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.471   1.857  -0.099  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.986   2.938   0.913  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.264   2.589  -1.138  1.00  0.00           C  
HETATM   34  C28 UNL     1      -8.466   3.350  -0.783  1.00  0.00           C  
HETATM   35  C29 UNL     1      -9.583   2.643  -0.131  1.00  0.00           C  
HETATM   36  C30 UNL     1     -10.069   3.026   1.019  1.00  0.00           C  
HETATM   37  C31 UNL     1     -11.199   2.269   1.623  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.543   4.210   1.730  1.00  0.00           C  
HETATM   39  O7  UNL     1      -7.071   0.971   0.688  1.00  0.00           O  
HETATM   40  C33 UNL     1      -7.550  -0.216   0.573  1.00  0.00           C  
HETATM   41  O8  UNL     1      -8.984  -0.298   0.797  1.00  0.00           O  
HETATM   42  C34 UNL     1      -9.454  -1.515   0.391  1.00  0.00           C  
HETATM   43  C35 UNL     1     -10.688  -1.857   1.208  1.00  0.00           C  
HETATM   44  O9  UNL     1     -11.700  -0.940   1.065  1.00  0.00           O  
HETATM   45  C36 UNL     1      -8.508  -2.658   0.394  1.00  0.00           C  
HETATM   46  O10 UNL     1      -8.092  -3.008  -0.912  1.00  0.00           O  
HETATM   47  C37 UNL     1      -7.332  -2.535   1.320  1.00  0.00           C  
HETATM   48  O11 UNL     1      -7.487  -3.286   2.478  1.00  0.00           O  
HETATM   49  C38 UNL     1      -7.079  -1.105   1.738  1.00  0.00           C  
HETATM   50  O12 UNL     1      -7.855  -0.798   2.890  1.00  0.00           O  
HETATM   51  C39 UNL     1      -5.567   0.573  -2.086  1.00  0.00           C  
HETATM   52  C40 UNL     1      -4.434  -0.430  -2.280  1.00  0.00           C  
HETATM   53  C41 UNL     1      -3.358   0.141  -1.368  1.00  0.00           C  
HETATM   54  C42 UNL     1      -2.942   1.431  -1.939  1.00  0.00           C  
HETATM   55  C43 UNL     1       2.048  -0.937  -1.072  1.00  0.00           C  
HETATM   56  C44 UNL     1       2.476  -2.121  -1.972  1.00  0.00           C  
HETATM   57  C45 UNL     1       2.658   0.269  -1.658  1.00  0.00           C  
HETATM   58  O13 UNL     1       5.515  -2.600   1.353  1.00  0.00           O  
HETATM   59  C46 UNL     1       5.779  -3.541   0.375  1.00  0.00           C  
HETATM   60  C47 UNL     1       6.809  -4.507   0.986  1.00  0.00           C  
HETATM   61  O14 UNL     1       7.128  -5.478   0.055  1.00  0.00           O  
HETATM   62  C48 UNL     1       6.211  -3.073  -0.948  1.00  0.00           C  
HETATM   63  O15 UNL     1       5.588  -3.804  -1.978  1.00  0.00           O  
HETATM   64  C49 UNL     1       6.145  -1.596  -1.227  1.00  0.00           C  
HETATM   65  O16 UNL     1       7.323  -1.143  -1.875  1.00  0.00           O  
HETATM   66  C50 UNL     1       8.118   0.758   2.406  1.00  0.00           C  
HETATM   67  O17 UNL     1       9.159  -0.157   2.464  1.00  0.00           O  
HETATM   68  C51 UNL     1       8.605   2.101   2.807  1.00  0.00           C  
HETATM   69  O18 UNL     1       7.621   2.986   3.174  1.00  0.00           O  
HETATM   70  C52 UNL     1       9.539   2.656   1.749  1.00  0.00           C  
HETATM   71  O19 UNL     1      10.797   2.124   1.892  1.00  0.00           O  
HETATM   72  H1  UNL     1      15.162   0.249  -2.193  1.00  0.00           H  
HETATM   73  H2  UNL     1      15.740   1.380  -0.930  1.00  0.00           H  
HETATM   74  H3  UNL     1      15.487   1.964  -2.578  1.00  0.00           H  
HETATM   75  H4  UNL     1      13.439   2.627  -1.156  1.00  0.00           H  
HETATM   76  H5  UNL     1      12.786  -0.132  -2.097  1.00  0.00           H  
HETATM   77  H6  UNL     1       9.917   4.131  -0.271  1.00  0.00           H  
HETATM   78  H7  UNL     1       9.084   3.284  -1.578  1.00  0.00           H  
HETATM   79  H8  UNL     1       7.892   2.910   0.472  1.00  0.00           H  
HETATM   80  H9  UNL     1       6.839   1.584   0.800  1.00  0.00           H  
HETATM   81  H10 UNL     1       5.488   0.190  -0.265  1.00  0.00           H  
HETATM   82  H11 UNL     1       4.632  -0.766   1.662  1.00  0.00           H  
HETATM   83  H12 UNL     1       2.706  -0.372   0.969  1.00  0.00           H  
HETATM   84  H13 UNL     1       1.470  -3.054   0.359  1.00  0.00           H  
HETATM   85  H14 UNL     1       2.163  -2.533   1.900  1.00  0.00           H  
HETATM   86  H15 UNL     1       0.869  -0.682   2.205  1.00  0.00           H  
HETATM   87  H16 UNL     1      -0.231  -2.008   1.817  1.00  0.00           H  
HETATM   88  H17 UNL     1       0.420   1.041   1.586  1.00  0.00           H  
HETATM   89  H18 UNL     1       1.053   1.354  -0.121  1.00  0.00           H  
HETATM   90  H19 UNL     1      -0.621   1.610   0.288  1.00  0.00           H  
HETATM   91  H20 UNL     1       0.329  -2.152  -0.979  1.00  0.00           H  
HETATM   92  H21 UNL     1       0.035   0.592  -2.207  1.00  0.00           H  
HETATM   93  H22 UNL     1       0.565  -0.844  -3.099  1.00  0.00           H  
HETATM   94  H23 UNL     1      -1.404  -2.005  -2.746  1.00  0.00           H  
HETATM   95  H24 UNL     1      -1.941  -0.428  -3.247  1.00  0.00           H  
HETATM   96  H25 UNL     1      -3.886  -2.243  -0.443  1.00  0.00           H  
HETATM   97  H26 UNL     1      -3.142  -2.639  -2.114  1.00  0.00           H  
HETATM   98  H27 UNL     1      -2.319  -2.969  -0.601  1.00  0.00           H  
HETATM   99  H28 UNL     1      -1.549  -1.864   0.581  1.00  0.00           H  
HETATM  100  H29 UNL     1      -2.723  -0.785   2.028  1.00  0.00           H  
HETATM  101  H30 UNL     1      -1.517   0.460   1.937  1.00  0.00           H  
HETATM  102  H31 UNL     1      -2.965   1.862   0.739  1.00  0.00           H  
HETATM  103  H32 UNL     1      -3.769   1.706   2.688  1.00  0.00           H  
HETATM  104  H33 UNL     1      -4.808  -0.536   0.103  1.00  0.00           H  
HETATM  105  H34 UNL     1      -4.753   2.302  -1.099  1.00  0.00           H  
HETATM  106  H35 UNL     1      -6.216   2.676   1.952  1.00  0.00           H  
HETATM  107  H36 UNL     1      -4.939   3.180   0.796  1.00  0.00           H  
HETATM  108  H37 UNL     1      -6.643   3.842   0.745  1.00  0.00           H  
HETATM  109  H38 UNL     1      -7.526   1.936  -2.007  1.00  0.00           H  
HETATM  110  H39 UNL     1      -6.553   3.344  -1.604  1.00  0.00           H  
HETATM  111  H40 UNL     1      -8.259   4.344  -0.299  1.00  0.00           H  
HETATM  112  H41 UNL     1      -8.966   3.722  -1.759  1.00  0.00           H  
HETATM  113  H42 UNL     1      -9.998   1.789  -0.636  1.00  0.00           H  
HETATM  114  H43 UNL     1     -11.777   1.791   0.786  1.00  0.00           H  
HETATM  115  H44 UNL     1     -10.877   1.544   2.388  1.00  0.00           H  
HETATM  116  H45 UNL     1     -11.951   2.977   2.081  1.00  0.00           H  
HETATM  117  H46 UNL     1     -10.236   4.527   2.564  1.00  0.00           H  
HETATM  118  H47 UNL     1      -9.501   5.104   1.072  1.00  0.00           H  
HETATM  119  H48 UNL     1      -8.548   4.072   2.175  1.00  0.00           H  
HETATM  120  H49 UNL     1      -7.448  -0.829  -0.337  1.00  0.00           H  
HETATM  121  H50 UNL     1      -9.800  -1.396  -0.675  1.00  0.00           H  
HETATM  122  H51 UNL     1     -10.340  -1.969   2.262  1.00  0.00           H  
HETATM  123  H52 UNL     1     -11.036  -2.867   0.881  1.00  0.00           H  
HETATM  124  H53 UNL     1     -12.133  -0.811   1.946  1.00  0.00           H  
HETATM  125  H54 UNL     1      -9.066  -3.575   0.732  1.00  0.00           H  
HETATM  126  H55 UNL     1      -7.701  -3.898  -0.875  1.00  0.00           H  
HETATM  127  H56 UNL     1      -6.430  -2.887   0.775  1.00  0.00           H  
HETATM  128  H57 UNL     1      -6.744  -3.941   2.569  1.00  0.00           H  
HETATM  129  H58 UNL     1      -6.057  -0.880   2.021  1.00  0.00           H  
HETATM  130  H59 UNL     1      -7.977   0.192   2.978  1.00  0.00           H  
HETATM  131  H60 UNL     1      -5.588   1.300  -2.940  1.00  0.00           H  
HETATM  132  H61 UNL     1      -6.498   0.016  -2.170  1.00  0.00           H  
HETATM  133  H62 UNL     1      -4.748  -1.441  -2.052  1.00  0.00           H  
HETATM  134  H63 UNL     1      -4.137  -0.363  -3.354  1.00  0.00           H  
HETATM  135  H64 UNL     1      -2.041   1.450  -2.587  1.00  0.00           H  
HETATM  136  H65 UNL     1      -2.773   2.266  -1.223  1.00  0.00           H  
HETATM  137  H66 UNL     1      -3.709   1.845  -2.667  1.00  0.00           H  
HETATM  138  H67 UNL     1       3.122  -1.801  -2.804  1.00  0.00           H  
HETATM  139  H68 UNL     1       3.058  -2.873  -1.403  1.00  0.00           H  
HETATM  140  H69 UNL     1       1.625  -2.642  -2.415  1.00  0.00           H  
HETATM  141  H70 UNL     1       1.967   0.836  -2.313  1.00  0.00           H  
HETATM  142  H71 UNL     1       3.216   0.926  -0.958  1.00  0.00           H  
HETATM  143  H72 UNL     1       3.470  -0.058  -2.383  1.00  0.00           H  
HETATM  144  H73 UNL     1       4.852  -4.142   0.267  1.00  0.00           H  
HETATM  145  H74 UNL     1       7.663  -3.865   1.285  1.00  0.00           H  
HETATM  146  H75 UNL     1       6.354  -4.991   1.898  1.00  0.00           H  
HETATM  147  H76 UNL     1       8.082  -5.778   0.143  1.00  0.00           H  
HETATM  148  H77 UNL     1       7.302  -3.355  -1.077  1.00  0.00           H  
HETATM  149  H78 UNL     1       4.889  -4.400  -1.668  1.00  0.00           H  
HETATM  150  H79 UNL     1       5.348  -1.467  -1.992  1.00  0.00           H  
HETATM  151  H80 UNL     1       7.240  -0.170  -2.000  1.00  0.00           H  
HETATM  152  H81 UNL     1       7.373   0.434   3.159  1.00  0.00           H  
HETATM  153  H82 UNL     1       9.568  -0.360   1.596  1.00  0.00           H  
HETATM  154  H83 UNL     1       9.269   1.936   3.716  1.00  0.00           H  
HETATM  155  H84 UNL     1       7.562   3.008   4.159  1.00  0.00           H  
HETATM  156  H85 UNL     1       9.592   3.752   1.894  1.00  0.00           H  
HETATM  157  H86 UNL     1      10.959   1.664   2.754  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3    3   75
CONECT    3    4   76
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   77   78
CONECT    8    9   70   79
CONECT    9   10
CONECT   10   11   66   80
CONECT   11   12
CONECT   12   13   64   81
CONECT   13   14   58   82
CONECT   14   15
CONECT   15   16   55   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   20   25
CONECT   19   88   89   90
CONECT   20   21   55   91
CONECT   21   22   92   93
CONECT   22   23   94   95
CONECT   23   24   25   53
CONECT   24   96   97   98
CONECT   25   26   99
CONECT   26   27  100  101
CONECT   27   28   29  102
CONECT   28  103
CONECT   29   30   53  104
CONECT   30   31   51  105
CONECT   31   32   33   39
CONECT   32  106  107  108
CONECT   33   34  109  110
CONECT   34   35  111  112
CONECT   35   36   36  113
CONECT   36   37   38
CONECT   37  114  115  116
CONECT   38  117  118  119
CONECT   39   40
CONECT   40   41   49  120
CONECT   41   42
CONECT   42   43   45  121
CONECT   43   44  122  123
CONECT   44  124
CONECT   45   46   47  125
CONECT   46  126
CONECT   47   48   49  127
CONECT   48  128
CONECT   49   50  129
CONECT   50  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54
CONECT   54  135  136  137
CONECT   55   56   57
CONECT   56  138  139  140
CONECT   57  141  142  143
CONECT   58   59
CONECT   59   60   62  144
CONECT   60   61  145  146
CONECT   61  147
CONECT   62   63   64  148
CONECT   63  149
CONECT   64   65  150
CONECT   65  151
CONECT   66   67   68  152
CONECT   67  153
CONECT   68   69   70  154
CONECT   69  155
CONECT   70   71  156
CONECT   71  157
END
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SMILES for HMDB0032814 (Quinquenoside I)

C\C=C\C(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C(CCC43C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(O)C1O
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INCHI for HMDB0032814 (Quinquenoside I)

InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-but-2-enoic acidGenerator
Chemical FormulaC52H86O19
Average Molecular Weight1015.2278
Monoisotopic Molecular Weight1014.57633057
IUPAC Name{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-but-2-enoate
Traditional Name{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-but-2-enoate
CAS Registry Number208764-50-5
SMILES
C\C=C\C(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C(CCC43C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+
InChI KeyBTRPYCUFCMLYGV-ZRDIBKRKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point172 - 174 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.02ALOGPS
logP2.04ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity253.95 m³·mol⁻¹ChemAxon
Polarizability111.09 ųChemAxon
Number of Rings7ChemAxon
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]-340.55930932474
DeepCCS[M+Na]+314.81630932474
AllCCS[M+H]+319.432859911
AllCCS[M+H-H2O]+319.632859911
AllCCS[M+NH4]+319.232859911
AllCCS[M+Na]+319.232859911
AllCCS[M-H]-252.832859911
AllCCS[M+Na-2H]-259.732859911
AllCCS[M+HCOO]-267.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 10V, Positive-QTOFsplash10-0ap1-3000209646-b94bab82a37d8b66d6b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 20V, Positive-QTOFsplash10-0avi-2100509320-b7289f9354fe813908552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 40V, Positive-QTOFsplash10-0ab9-3300709111-ff45cbe77203309f02f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 10V, Negative-QTOFsplash10-014s-9110004113-216271ac9412db0df6e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 20V, Negative-QTOFsplash10-00ks-9220105313-04e4013415bd46ae7b8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 40V, Negative-QTOFsplash10-05ts-9220306100-60efe0149b1d30965ba62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 10V, Positive-QTOFsplash10-014r-3200102692-6ddb47e46feab9e98f2e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 20V, Positive-QTOFsplash10-00mk-7801703924-72b1aceb66accccf3b0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 40V, Positive-QTOFsplash10-00ke-9400000010-e346a124fee1f23208072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 10V, Negative-QTOFsplash10-03di-6000000009-8b6ac363905598ba2fc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 20V, Negative-QTOFsplash10-004i-1100000119-d62b219000f6bb6726de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside I 40V, Negative-QTOFsplash10-015c-9000001200-257d2aacf51d341d78482021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010788
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751320
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.