Hmdb loader

Showing metabocard for Hoduloside VIII (HMDB0040660)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:36 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040660
Secondary Accession Numbers
  • HMDB40660
Metabolite Identification
Common NameHoduloside VIII
DescriptionHoduloside VIII belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hoduloside VIII is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863574
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040660 (Hoduloside VIII)


  Mrv0541 05061312012D          

 64 70  0  0  0  0            999 V2000
   11.4194    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541    2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -2.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467    2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -6.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   -4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9981   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   -4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024   -3.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -5.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184   -2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -5.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -7.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -5.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3906   -4.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872   -2.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426    2.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -6.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -5.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969   -3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 22  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
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 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
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 33 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
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 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
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 41  1  1  0  0  0  0
 41  2  1  0  0  0  0
 41 13  1  0  0  0  0
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 42  4  1  0  0  0  0
 42 27  1  0  0  0  0
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 43 15  1  0  0  0  0
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 63 26  1  0  0  0  0
 63 40  1  0  0  0  0
 64 29  1  0  0  0  0
 64 39  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040660 (Hoduloside VIII)

HMDB0040660
     RDKit          3D
Hoduloside VIII
140146  0  0  0  0  0  0  0  0999 V2000
   -6.0312   -3.6567    3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4069   -3.4869    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754   -4.8619    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0771   -2.6143    3.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714   -2.9170    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -2.5304    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372   -1.9688   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -2.7389   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -4.1550   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -2.2302   -2.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -2.8520   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -3.6526   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -4.2384   -3.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -3.5620   -2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.1418   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -2.3782   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -2.9387   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -3.3383    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -2.2581    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.5744    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -1.4059    3.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.1993    2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.8067    3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    1.4981    3.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.4531    4.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    3.6288    3.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    4.5018    4.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    3.1826    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    3.5944    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.7329    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.5508    3.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -3.1576    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -3.4309    2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -4.5046    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -4.6398   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -4.5988    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -5.2221    2.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -1.6558   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -0.4557   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.5513   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    0.1233   -2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.1249   -2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    2.0431   -3.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    2.1296   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    2.8587   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    2.9036   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    3.3120   -1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.4538   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    4.0739   -2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    3.7099   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    4.8807   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    4.4768   -0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    5.3384   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    6.5396    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.5672   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    6.0150   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    1.5744   -2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.6853   -4.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.9795   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.6121   -2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -0.6922   -3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -1.6265   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.3367   -2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -1.9309   -4.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -2.7162    3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709   -4.1160    4.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -4.4207    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412   -4.9842    3.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -5.6833    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8578   -4.9319    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -1.6902    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5020   -2.8178    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -2.6377    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506   -2.0687   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656   -0.8970   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -4.8462   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6361   -4.5754   -2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6050   -4.0808   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -1.8180   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -3.4581   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -4.3452   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -3.7964   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -3.1359    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -1.4906    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -3.3856    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.3504    3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -1.5598    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.2567    4.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.3467    4.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    2.7824    5.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.0673    5.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    4.1807    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    5.1430    5.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    3.7898    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    4.3234    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040660 (Hoduloside VIII)


  Mrv0541 05061312012D          

 64 70  0  0  0  0            999 V2000
   11.4194    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541    2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5715   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9325    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4292   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1402   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -7.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -5.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3906   -4.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872   -2.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426    2.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8536   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
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 22  9  1  0  0  0  0
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 26 20  1  0  0  0  0
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 64 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040660

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+

> <INCHI_KEY>
RDSYZBZVCGNHLV-MDWZMJQESA-N

> <FORMULA>
C46H76O18

> <MOLECULAR_WEIGHT>
917.0848

> <EXACT_MASS>
916.503165628

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.62869305009008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.6087518213333339

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218653654974736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.769396529940307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
294.98

> <JCHEM_REFRACTIVITY>
225.27200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040660 (Hoduloside VIII)

HMDB0040660
     RDKit          3D
Hoduloside VIII
140146  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0040660 (Hoduloside VIII)

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      21.316   3.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.125   1.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.001  -5.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.981  -5.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.338  -0.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.984  -0.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.824   2.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.274   4.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.010   1.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.674   0.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.661  -4.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.667  -1.900   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.302   2.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.767   3.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.003  -1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.997  -3.455   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.801  -1.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.533 -13.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.328  -3.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.716  -8.178   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.494  -2.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.341   0.392   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.709  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.128 -12.416   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.332  -1.886   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.964  -7.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.330  -3.448   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.670  -1.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.663  -3.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.807   0.863   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.971 -10.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.668  -1.119   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.370  -7.907   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.618  -7.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.219  -9.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.999  -1.893   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.461  -5.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.624 -10.612   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.995  -3.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.056  -4.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.809   3.275   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.994  -4.214   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.334  -1.908   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.001  -1.915   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.287   2.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337  -1.149   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.249  -0.389   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.879 -13.317   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.001  -1.112   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.566 -10.253   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.672   0.421   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.526  -9.439   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.023  -7.635   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.062  -8.450   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  -1.127   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.709  -4.571   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.493   4.782   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.751   1.847   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.781 -12.144   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.659  -4.199   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.873  -9.710   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.899  -3.311   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.808  -5.744   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.327  -4.207   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   13   14                                                       
CONECT    9   10   22                                                       
CONECT   10    9   28                                                       
CONECT   11   16   27                                                       
CONECT   12   15   29                                                       
CONECT   13    8   41                                                       
CONECT   14    8   45                                                       
CONECT   15   12   43                                                       
CONECT   16   11   44                                                       
CONECT   17   23   46                                                       
CONECT   18   24   59                                                       
CONECT   19   25   60                                                       
CONECT   20   26   61                                                       
CONECT   21   46   62                                                       
CONECT   22    9   30   46                                                  
CONECT   23   17   30   47                                                  
CONECT   24   18   31   48                                                  
CONECT   25   19   32   49                                                  
CONECT   26   20   33   63                                                  
CONECT   27   11   42   43                                                  
CONECT   28   10   43   44                                                  
CONECT   29   12   42   64                                                  
CONECT   30   22   23   45                                                  
CONECT   31   24   35   50                                                  
CONECT   32   25   36   51                                                  
CONECT   33   26   34   52                                                  
CONECT   34   33   37   53                                                  
CONECT   35   31   38   54                                                  
CONECT   36   32   39   55                                                  
CONECT   37   34   40   56                                                  
CONECT   38   35   59   61                                                  
CONECT   39   36   60   64                                                  
CONECT   40   37   62   63                                                  
CONECT   41    1    2   13   57                                             
CONECT   42    3    4   27   29                                             
CONECT   43    5   15   27   28                                             
CONECT   44    6   16   28   46                                             
CONECT   45    7   14   30   58                                             
CONECT   46   17   21   22   44                                             
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   41                                                            
CONECT   58   45                                                            
CONECT   59   18   38                                                       
CONECT   60   19   39                                                       
CONECT   61   20   38                                                       
CONECT   62   21   40                                                       
CONECT   63   26   40                                                       
CONECT   64   29   39                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END
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3D PDB for HMDB0040660 (Hoduloside VIII)

COMPND    HMDB0040660
HETATM    1  C1  UNL     1      -6.031  -3.657   3.353  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.407  -3.487   2.799  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.075  -4.862   2.857  1.00  0.00           C  
HETATM    4  O1  UNL     1      -8.077  -2.614   3.691  1.00  0.00           O  
HETATM    5  C4  UNL     1      -7.471  -2.917   1.443  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.442  -2.530   0.704  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.637  -1.969  -0.655  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.962  -2.739  -1.745  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.557  -4.155  -1.705  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.389  -2.230  -2.980  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.515  -2.852  -1.607  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.847  -3.653  -2.677  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.337  -4.238  -3.622  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.385  -3.562  -2.301  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.236  -2.142  -1.711  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.731  -2.378  -0.310  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.502  -2.939  -0.171  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.307  -3.338   1.165  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.261  -2.258   1.896  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.506  -2.574   2.403  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.049  -1.406   3.142  1.00  0.00           C  
HETATM   22  O6  UNL     1       2.064  -0.199   2.436  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.540   0.807   3.258  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.368   1.498   3.691  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.745   2.453   4.638  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.298   3.629   3.878  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.000   4.502   4.730  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.133   3.183   2.747  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.509   3.594   1.551  1.00  0.00           O  
HETATM   30  C21 UNL     1       3.522   1.733   2.690  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.814   1.551   3.169  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.430  -3.158   1.409  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.652  -3.431   2.031  1.00  0.00           O  
HETATM   34  C23 UNL     1       1.914  -4.505   0.903  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.076  -4.640  -0.467  1.00  0.00           O  
HETATM   36  C24 UNL     1       0.444  -4.599   1.268  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.249  -5.222   2.493  1.00  0.00           O  
HETATM   38  C25 UNL     1      -3.665  -1.656  -1.544  1.00  0.00           C  
HETATM   39  C26 UNL     1      -3.972  -0.456  -2.343  1.00  0.00           C  
HETATM   40  C27 UNL     1      -2.857   0.551  -1.902  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.661   0.123  -2.742  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.604   1.125  -2.710  1.00  0.00           C  
HETATM   43  C30 UNL     1      -0.747   2.043  -3.948  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.705   2.130  -1.551  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.532   2.859  -1.227  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.613   2.904  -2.235  1.00  0.00           C  
HETATM   47  O14 UNL     1       2.812   3.312  -1.657  1.00  0.00           O  
HETATM   48  C34 UNL     1       3.332   4.454  -2.251  1.00  0.00           C  
HETATM   49  O15 UNL     1       4.475   4.074  -2.952  1.00  0.00           O  
HETATM   50  C35 UNL     1       5.522   3.710  -2.164  1.00  0.00           C  
HETATM   51  C36 UNL     1       6.003   4.881  -1.301  1.00  0.00           C  
HETATM   52  O16 UNL     1       7.090   4.477  -0.561  1.00  0.00           O  
HETATM   53  C37 UNL     1       4.845   5.338  -0.438  1.00  0.00           C  
HETATM   54  O17 UNL     1       5.205   6.540   0.168  1.00  0.00           O  
HETATM   55  C38 UNL     1       3.663   5.567  -1.323  1.00  0.00           C  
HETATM   56  O18 UNL     1       2.544   6.015  -0.609  1.00  0.00           O  
HETATM   57  C39 UNL     1       1.888   1.574  -2.902  1.00  0.00           C  
HETATM   58  C40 UNL     1       2.283   1.685  -4.350  1.00  0.00           C  
HETATM   59  C41 UNL     1       3.136   0.980  -2.205  1.00  0.00           C  
HETATM   60  C42 UNL     1       0.801   0.612  -2.592  1.00  0.00           C  
HETATM   61  C43 UNL     1       0.913  -0.692  -3.294  1.00  0.00           C  
HETATM   62  C44 UNL     1       0.087  -1.626  -2.358  1.00  0.00           C  
HETATM   63  C45 UNL     1      -1.383  -1.337  -2.621  1.00  0.00           C  
HETATM   64  C46 UNL     1      -1.541  -1.931  -4.046  1.00  0.00           C  
HETATM   65  H1  UNL     1      -5.476  -2.716   3.536  1.00  0.00           H  
HETATM   66  H2  UNL     1      -6.171  -4.116   4.378  1.00  0.00           H  
HETATM   67  H3  UNL     1      -5.440  -4.421   2.786  1.00  0.00           H  
HETATM   68  H4  UNL     1      -8.541  -4.984   3.856  1.00  0.00           H  
HETATM   69  H5  UNL     1      -7.367  -5.683   2.681  1.00  0.00           H  
HETATM   70  H6  UNL     1      -8.858  -4.932   2.044  1.00  0.00           H  
HETATM   71  H7  UNL     1      -8.097  -1.690   3.331  1.00  0.00           H  
HETATM   72  H8  UNL     1      -8.502  -2.818   1.034  1.00  0.00           H  
HETATM   73  H9  UNL     1      -5.459  -2.638   1.123  1.00  0.00           H  
HETATM   74  H10 UNL     1      -7.751  -2.069  -0.877  1.00  0.00           H  
HETATM   75  H11 UNL     1      -6.466  -0.897  -0.629  1.00  0.00           H  
HETATM   76  H12 UNL     1      -5.925  -4.846  -1.139  1.00  0.00           H  
HETATM   77  H13 UNL     1      -6.636  -4.575  -2.746  1.00  0.00           H  
HETATM   78  H14 UNL     1      -7.605  -4.081  -1.359  1.00  0.00           H  
HETATM   79  H15 UNL     1      -7.296  -1.818  -2.909  1.00  0.00           H  
HETATM   80  H16 UNL     1      -4.312  -3.458  -0.667  1.00  0.00           H  
HETATM   81  H17 UNL     1      -2.263  -4.345  -1.518  1.00  0.00           H  
HETATM   82  H18 UNL     1      -1.701  -3.796  -3.091  1.00  0.00           H  
HETATM   83  H19 UNL     1      -2.434  -3.136   0.173  1.00  0.00           H  
HETATM   84  H20 UNL     1      -1.902  -1.491   0.349  1.00  0.00           H  
HETATM   85  H21 UNL     1      -1.312  -3.386   1.629  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.297  -3.350   3.222  1.00  0.00           H  
HETATM   87  H23 UNL     1       3.140  -1.560   3.432  1.00  0.00           H  
HETATM   88  H24 UNL     1       1.560  -1.257   4.144  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.893   0.347   4.202  1.00  0.00           H  
HETATM   90  H26 UNL     1       0.785   2.782   5.113  1.00  0.00           H  
HETATM   91  H27 UNL     1       2.471   2.067   5.386  1.00  0.00           H  
HETATM   92  H28 UNL     1       1.395   4.181   3.483  1.00  0.00           H  
HETATM   93  H29 UNL     1       2.322   5.143   5.079  1.00  0.00           H  
HETATM   94  H30 UNL     1       4.088   3.790   2.762  1.00  0.00           H  
HETATM   95  H31 UNL     1       1.858   4.323   1.707  1.00  0.00           H  
HETATM   96  H32 UNL     1       3.605   1.502   1.582  1.00  0.00           H  
HETATM   97  H33 UNL     1       5.097   2.317   3.729  1.00  0.00           H  
HETATM   98  H34 UNL     1       2.624  -2.471   0.576  1.00  0.00           H  
HETATM   99  H35 UNL     1       3.572  -4.210   2.648  1.00  0.00           H  
HETATM  100  H36 UNL     1       2.425  -5.359   1.390  1.00  0.00           H  
HETATM  101  H37 UNL     1       1.255  -4.494  -0.974  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.033  -5.310   0.518  1.00  0.00           H  
HETATM  103  H39 UNL     1       0.373  -6.189   2.431  1.00  0.00           H  
HETATM  104  H40 UNL     1      -3.796  -1.272  -0.474  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.928  -0.584  -3.436  1.00  0.00           H  
HETATM  106  H42 UNL     1      -4.892   0.038  -2.001  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.242   1.529  -2.224  1.00  0.00           H  
HETATM  108  H44 UNL     1      -2.733   0.430  -0.835  1.00  0.00           H  
HETATM  109  H45 UNL     1      -2.158   0.232  -3.781  1.00  0.00           H  
HETATM  110  H46 UNL     1      -0.710   3.097  -3.717  1.00  0.00           H  
HETATM  111  H47 UNL     1      -0.174   1.674  -4.798  1.00  0.00           H  
HETATM  112  H48 UNL     1      -1.831   1.877  -4.269  1.00  0.00           H  
HETATM  113  H49 UNL     1      -1.036   1.526  -0.670  1.00  0.00           H  
HETATM  114  H50 UNL     1      -1.499   2.883  -1.779  1.00  0.00           H  
HETATM  115  H51 UNL     1       0.304   3.888  -0.888  1.00  0.00           H  
HETATM  116  H52 UNL     1       0.946   2.366  -0.287  1.00  0.00           H  
HETATM  117  H53 UNL     1       1.414   3.631  -3.034  1.00  0.00           H  
HETATM  118  H54 UNL     1       2.578   4.813  -3.012  1.00  0.00           H  
HETATM  119  H55 UNL     1       5.411   2.823  -1.545  1.00  0.00           H  
HETATM  120  H56 UNL     1       6.393   3.496  -2.844  1.00  0.00           H  
HETATM  121  H57 UNL     1       6.311   5.705  -1.972  1.00  0.00           H  
HETATM  122  H58 UNL     1       7.737   4.060  -1.197  1.00  0.00           H  
HETATM  123  H59 UNL     1       4.712   4.538   0.321  1.00  0.00           H  
HETATM  124  H60 UNL     1       5.874   6.969  -0.427  1.00  0.00           H  
HETATM  125  H61 UNL     1       3.951   6.451  -1.973  1.00  0.00           H  
HETATM  126  H62 UNL     1       2.488   6.997  -0.584  1.00  0.00           H  
HETATM  127  H63 UNL     1       3.415   1.709  -4.463  1.00  0.00           H  
HETATM  128  H64 UNL     1       2.013   0.782  -4.952  1.00  0.00           H  
HETATM  129  H65 UNL     1       1.987   2.642  -4.823  1.00  0.00           H  
HETATM  130  H66 UNL     1       4.006   1.319  -2.792  1.00  0.00           H  
HETATM  131  H67 UNL     1       3.124  -0.111  -2.188  1.00  0.00           H  
HETATM  132  H68 UNL     1       3.235   1.437  -1.191  1.00  0.00           H  
HETATM  133  H69 UNL     1       0.936   0.420  -1.472  1.00  0.00           H  
HETATM  134  H70 UNL     1       1.898  -1.157  -3.337  1.00  0.00           H  
HETATM  135  H71 UNL     1       0.438  -0.678  -4.298  1.00  0.00           H  
HETATM  136  H72 UNL     1       0.451  -1.353  -1.376  1.00  0.00           H  
HETATM  137  H73 UNL     1       0.350  -2.682  -2.554  1.00  0.00           H  
HETATM  138  H74 UNL     1      -0.747  -2.598  -4.346  1.00  0.00           H  
HETATM  139  H75 UNL     1      -1.466  -1.060  -4.778  1.00  0.00           H  
HETATM  140  H76 UNL     1      -2.511  -2.352  -4.236  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4    5
CONECT    3   68   69   70
CONECT    4   71
CONECT    5    6    6   72
CONECT    6    7   73
CONECT    7    8   74   75
CONECT    8    9   10   11
CONECT    9   76   77   78
CONECT   10   79
CONECT   11   12   38   80
CONECT   12   13   13   14
CONECT   14   15   81   82
CONECT   15   16   38   63
CONECT   16   17   83   84
CONECT   17   18
CONECT   18   19   36   85
CONECT   19   20
CONECT   20   21   32   86
CONECT   21   22   87   88
CONECT   22   23
CONECT   23   24   30   89
CONECT   24   25
CONECT   25   26   90   91
CONECT   26   27   28   92
CONECT   27   93
CONECT   28   29   30   94
CONECT   29   95
CONECT   30   31   96
CONECT   31   97
CONECT   32   33   34   98
CONECT   33   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37  102
CONECT   37  103
CONECT   38   39  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42   63  109
CONECT   42   43   44   60
CONECT   43  110  111  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47   57  117
CONECT   47   48
CONECT   48   49   55  118
CONECT   49   50
CONECT   50   51  119  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54   55  123
CONECT   54  124
CONECT   55   56  125
CONECT   56  126
CONECT   57   58   59   60
CONECT   58  127  128  129
CONECT   59  130  131  132
CONECT   60   61  133
CONECT   61   62  134  135
CONECT   62   63  136  137
CONECT   63   64
CONECT   64  138  139  140
END
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SMILES for HMDB0040660 (Hoduloside VIII)

CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1=O
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INCHI for HMDB0040660 (Hoduloside VIII)

InChI=1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC46H76O18
Average Molecular Weight917.0848
Monoisotopic Molecular Weight916.503165628
IUPAC Name14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
Traditional Name14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
CAS Registry Number154971-12-7
SMILES
CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1=O
InChI Identifier
InChI=1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+
InChI KeyRDSYZBZVCGNHLV-MDWZMJQESA-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP0.67ALOGPS
logP-0.61ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area294.98 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity225.27 m³·mol⁻¹ChemAxon
Polarizability99.63 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+H]+297.13330932474
DeepCCS[M-H]-295.32330932474
DeepCCS[M-2H]-329.35730932474
DeepCCS[M+Na]+303.19630932474
AllCCS[M+H]+291.832859911
AllCCS[M+H-H2O]+291.832859911
AllCCS[M+NH4]+291.632859911
AllCCS[M+Na]+291.632859911
AllCCS[M-H]-267.432859911
AllCCS[M+Na-2H]-273.832859911
AllCCS[M+HCOO]-281.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 10V, Positive-QTOFsplash10-00l2-0000011890-7a0f673b906e479264b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 20V, Positive-QTOFsplash10-014r-0100315920-827611f0304d94757b8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 40V, Positive-QTOFsplash10-014i-2210203920-7dcffe8366f91b3821302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 10V, Negative-QTOFsplash10-014j-2230015985-01b9a30e1a89ffa902e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 20V, Negative-QTOFsplash10-00l2-1320002940-9280c446a2691f3cd32a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 40V, Negative-QTOFsplash10-000y-8941365120-c553795b8e89637274cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 10V, Negative-QTOFsplash10-014i-0000000039-917eced57f15d4a8a8932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 20V, Negative-QTOFsplash10-05nf-8400004980-2a32eac37621ec6882912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 40V, Negative-QTOFsplash10-052f-9200000340-afaf412e83137603bebe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 10V, Positive-QTOFsplash10-00kb-0000010930-54194447099581bbad1a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 20V, Positive-QTOFsplash10-014i-0300209712-6657175af7e0804ef0722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VIII 40V, Positive-QTOFsplash10-014i-4620109101-ee1151aa6f4bf5c82a452021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020455
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752894
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.