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Showing metabocard for phosphatidylinositol-3,5-bisphosphate (HMDB0062519)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 03:00:08 UTC
Update Date2022-03-07 03:17:55 UTC
HMDB IDHMDB0062519
Secondary Accession Numbers
  • HMDB62519
Metabolite Identification
Common Namephosphatidylinositol-3,5-bisphosphate
Descriptionphosphatidylinositol-3,5-bisphosphate belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. phosphatidylinositol-3,5-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866323
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)


  Mrv1652303231704002D          

 84 84  0  0  1  0            999 V2000
    8.5112   -1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232   -3.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682   -4.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -4.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -4.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132   -4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -5.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4759   -4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797   -4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8424   -3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6462   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2089   -3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5755   -3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9420   -2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7458   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3085   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1124   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6750   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4789   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0416   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8454   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4081   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -5.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -6.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -7.2192    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -7.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -6.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -7.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -7.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -8.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332   -8.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -9.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -8.0546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3217   -7.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -8.4723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -7.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -9.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -8.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -6.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -7.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -6.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0097   -6.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -5.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -5.2700    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -5.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -4.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -6.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -7.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -6.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839    1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -0.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  6  0  0  0
 40 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 53 60  1  0  0  0  0
 38 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  6  0  0  0
  2 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)

HMDB0062519
     RDKit          3D
phosphatidylinositol-3,5-bisphosphate
154154  0  0  0  0  0  0  0  0999 V2000
   -8.0635   -9.3678   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -8.1106   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657   -6.9467   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399   -6.6120   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -5.4477   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -5.7158   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -4.6002   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -3.9125   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -4.2025    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -3.4836    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -2.3493    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.0781    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.3598    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7721    3.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.7886    4.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.0539    5.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.8188    4.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    2.2861    5.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    2.9630    4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    2.9378    3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    3.0649    2.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    2.7766    2.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.7084    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    1.4057    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.8499    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    1.3118    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3672   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.6924    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    1.2350   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    0.7841   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.6877   -2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -1.2384   -3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -1.0406   -3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.7995   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -3.2675   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -4.0973   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -3.8328    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -4.6535    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -4.4670    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -3.1881    3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -2.5309    3.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -2.1076    3.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -1.4255    4.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926   -1.0045    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    3.9493    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.6667   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.7568   -2.2627 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0620    5.4157   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    3.9137   -3.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    5.9582   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    5.6245   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    6.0304   -3.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3796    5.9236   -3.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    7.4968   -3.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705    7.7048   -3.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.9682   -5.2359 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3166    9.4501   -5.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    7.2407   -5.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    7.4217   -6.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    8.3560   -2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    8.1490   -3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    7.8930   -1.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8010    7.9386   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    9.0006   -0.0122 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5532    9.7551    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   10.0353   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    8.0818    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    6.4362   -1.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6200    6.0057   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050  -10.2642   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)


  Mrv1652303231704002D          

 84 84  0  0  1  0            999 V2000
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    6.9839    1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3763    1.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7332   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 40 42  1  6  0  0  0
 40 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
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 46 48  1  0  0  0  0
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 43 50  1  0  0  0  0
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 53 54  1  6  0  0  0
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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062519

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC(=O)OC([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC1([H])[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])/C(/[H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13-,19-17-,24-22-,30-28-/t39?,42?,43-,44-,45-,46+,47?/m1/s1

> <INCHI_KEY>
LNUAYACWRWQKIB-QFTKSLGUSA-N

> <FORMULA>
C47H85O19P3

> <MOLECULAR_WEIGHT>
1047.099

> <EXACT_MASS>
1046.489791511

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
111.65840716445854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,4R,5R)-2,4,6-trihydroxy-3-{[hydroxy({2-[(5Z,8Z,11Z,13Z)-icosa-5,8,11,13-tetraenoyloxy]-3-(octadecanoyloxy)propoxy})phosphoryl]oxy}-5-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
9.966649190666669

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.3493695259181608

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8112160389615739

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6880855793590213

> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994

> <JCHEM_REFRACTIVITY>
264.3860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4R,5R)-2,4,6-trihydroxy-3-{[hydroxy(2-[(5Z,8Z,11Z,13Z)-icosa-5,8,11,13-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}-5-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)

HMDB0062519
     RDKit          3D
phosphatidylinositol-3,5-bisphosphate
154154  0  0  0  0  0  0  0  0999 V2000
   -8.0635   -9.3678   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -8.1106   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657   -6.9467   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399   -6.6120   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -5.4477   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -5.7158   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -4.6002   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -3.9125   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -4.2025    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -3.4836    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -2.3493    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.0781    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.3598    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7721    3.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.7886    4.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.0539    5.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.8188    4.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    2.2861    5.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    2.9630    4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    2.9378    3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    3.0649    2.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    2.7766    2.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.7084    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    1.4057    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.8499    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    1.3118    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3672   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.6924    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    1.2350   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    0.7841   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.6877   -2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -1.2384   -3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -1.0406   -3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.7995   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -3.2675   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -4.0973   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -3.8328    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -4.6535    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -4.4670    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -3.1881    3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -2.5309    3.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -2.1076    3.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -1.4255    4.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926   -1.0045    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    3.9493    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.6667   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.7568   -2.2627 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0620    5.4157   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    3.9137   -3.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    5.9582   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    5.6245   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    6.0304   -3.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3796    5.9236   -3.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    7.4968   -3.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705    7.7048   -3.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.9682   -5.2359 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3166    9.4501   -5.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    7.2407   -5.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    7.4217   -6.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    8.3560   -2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    8.1490   -3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    7.8930   -1.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8010    7.9386   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    9.0006   -0.0122 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5532    9.7551    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   10.0353   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    8.0818    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    6.4362   -1.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6200    6.0057   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050  -10.2642   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426   -9.3493   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637   -9.4766   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8386   -8.3455    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776   -7.8894   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -7.2535   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0645   -6.0769   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -7.5089   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -6.4355   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8478   -4.4810   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -5.3537   -3.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -6.5880   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -6.1045   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -4.3380   -3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -3.1211   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -5.0334    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -3.7915    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -2.1915    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -2.6616    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.7022    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.5522    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -0.3519    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.8968    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.4282    5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.1032    6.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.7781    3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    0.4854    5.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    2.7619    4.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.5098    6.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    3.9925    5.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    2.4242    5.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.7171    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.5277   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.6096    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    1.1260    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -0.3677    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    2.3171   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.7651   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.1993   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    1.2515   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.8761   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -1.2070   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.6838   -4.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -2.2827   -3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -1.5115   -3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.0252   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -1.4482   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.5122   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -3.5079   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -3.6226   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -3.8637   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -5.1831   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -3.9703   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -2.7420    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -4.8039    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -5.7354    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -4.7972    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -5.2546    3.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -2.4006    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -3.3522    3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -3.0836    4.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -1.5642    4.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -1.3564    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -2.9237    2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -2.0402    5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.4961    4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -0.8818    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -0.0192    3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665   -1.7442    3.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    4.3918    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    4.7890    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    3.3212   -3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    4.5220   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    5.3627   -4.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    5.0168   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    7.7633   -4.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    6.2524   -5.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    6.5842   -6.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    9.4074   -3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    8.8970   -3.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    8.5297   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    9.7597   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    7.7318    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    6.3306   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    6.7437    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 64 67  1  0
 62 68  1  0
 68 69  1  0
 68 51  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
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 19100  1  0
 23101  1  0
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 31110  1  0
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 35119  1  0
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 51142  1  0
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 60148  1  0
 61149  1  0
 62150  1  1
 66151  1  0
 67152  1  0
 68153  1  6
 69154  1  0
M  END
Download

PDB for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      15.888  -2.300   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.387  -1.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.787  -4.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.737  -5.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.187  -7.152   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.687  -7.498   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.136  -8.278   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.587  -9.751   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      13.637  -8.624   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      14.087 -10.097   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.137  -8.971   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.638  -9.317   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.088 -10.790   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.688  -8.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.189  -8.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.239  -7.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.740  -7.758   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.790  -6.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.290  -6.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.341  -5.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.841  -6.199   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.892  -5.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.392  -5.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.443  -4.293   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.943  -4.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.993  -3.513   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.494  -3.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.544  -2.733   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.045  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.095  -1.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.536 -10.877   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.986 -12.350   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      10.936 -13.476   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      12.062 -14.526   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.810 -12.425   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.886 -14.602   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.385 -14.255   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       9.435 -13.129   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       7.335 -15.382   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       8.835 -15.728   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0       7.785 -16.854   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.834 -15.035   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       4.334 -14.689   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0       4.784 -16.161   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0       3.283 -15.815   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0       3.630 -14.314   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.937 -17.315   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.783 -15.468   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.384 -13.562   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0       4.934 -12.090   0.000  0.00  0.00           H+0
HETATM   52  O   UNK     0       3.884 -13.216   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.434 -12.436   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       7.485 -11.310   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0       5.984 -10.963   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0       7.035  -9.837   0.000  0.00  0.00           P+0
HETATM   57  O   UNK     0       8.161 -10.888   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.908  -8.787   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.085  -8.711   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.935 -12.783   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0       6.885 -13.909   0.000  0.00  0.00           H+0
HETATM   62  O   UNK     0       8.985 -11.657   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.937  -0.481   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      14.987   0.645   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      12.436  -0.135   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.986   1.338   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0      13.037   2.464   0.000  0.00  0.00           H+0
HETATM   68  C   UNK     0      10.486   1.685   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0      10.036   3.157   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0       9.435   0.559   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.886  -0.914   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      11.386  -1.261   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0       8.835  -2.040   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0       9.285  -3.513   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0       7.335  -1.694   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       6.885  -0.221   0.000  0.00  0.00           H+0
HETATM   77  C   UNK     0       6.284  -2.820   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0       4.784  -2.474   0.000  0.00  0.00           H+0
HETATM   79  C   UNK     0       6.735  -4.293   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.235  -4.639   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.685  -6.112   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.186  -6.459   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.636  -7.931   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.586  -9.058   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   32                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    9   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40   60                                             
CONECT   39   38                                                            
CONECT   40   38   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   43   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54   55   60                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   53   38   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63    2   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END
Download

3D PDB for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)

COMPND    HMDB0062519
HETATM    1  C1  UNL     1      -8.064  -9.368  -1.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.621  -8.111  -0.783  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.666  -6.947  -0.886  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.340  -6.612  -2.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.412  -5.448  -2.480  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.065  -5.716  -1.813  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.152  -4.600  -2.005  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.629  -3.913  -1.026  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.912  -4.203   0.344  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.372  -3.484   1.339  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.457  -2.349   1.121  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.936  -1.078   1.674  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.334  -0.360   2.588  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.051  -0.772   3.198  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.146  -0.789   4.689  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.348  -0.054   5.414  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.675   0.819   4.888  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.586   2.286   5.250  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.659   2.963   4.780  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.816   2.938   3.313  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.975   3.065   2.802  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.231   2.777   2.402  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.068   2.708   1.023  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.430   1.406   0.428  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.665   0.850   0.602  1.00  0.00           O  
HETATM   26  C23 UNL     1       2.840   1.312   0.127  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.771   2.367  -0.558  1.00  0.00           O  
HETATM   28  C24 UNL     1       4.214   0.692   0.325  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.098   1.235  -0.819  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.493   0.784  -2.138  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.631  -0.688  -2.276  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.824  -1.238  -3.445  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.340  -1.041  -3.133  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.987  -1.799  -1.855  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.109  -3.268  -2.018  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.919  -4.097  -0.774  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.062  -3.833   0.163  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.068  -4.654   1.414  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.981  -4.467   2.372  1.00  0.00           C  
HETATM   40  C36 UNL     1       1.724  -3.188   3.032  1.00  0.00           C  
HETATM   41  C37 UNL     1       2.693  -2.531   3.910  1.00  0.00           C  
HETATM   42  C38 UNL     1       3.965  -2.108   3.283  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.900  -1.425   4.289  1.00  0.00           C  
HETATM   44  C40 UNL     1       6.193  -1.004   3.607  1.00  0.00           C  
HETATM   45  C41 UNL     1       0.403   3.949   0.224  1.00  0.00           C  
HETATM   46  O5  UNL     1       0.122   3.667  -1.076  1.00  0.00           O  
HETATM   47  P1  UNL     1       0.266   4.757  -2.263  1.00  0.00           P  
HETATM   48  O6  UNL     1      -1.062   5.416  -2.654  1.00  0.00           O  
HETATM   49  O7  UNL     1       0.810   3.914  -3.675  1.00  0.00           O  
HETATM   50  O8  UNL     1       1.379   5.958  -1.997  1.00  0.00           O  
HETATM   51  C42 UNL     1       2.684   5.624  -2.256  1.00  0.00           C  
HETATM   52  C43 UNL     1       3.001   6.030  -3.717  1.00  0.00           C  
HETATM   53  O9  UNL     1       4.380   5.924  -3.861  1.00  0.00           O  
HETATM   54  C44 UNL     1       2.627   7.497  -3.877  1.00  0.00           C  
HETATM   55  O10 UNL     1       1.271   7.705  -3.747  1.00  0.00           O  
HETATM   56  P2  UNL     1       0.515   7.968  -5.236  1.00  0.00           P  
HETATM   57  O11 UNL     1       0.317   9.450  -5.406  1.00  0.00           O  
HETATM   58  O12 UNL     1      -1.018   7.241  -5.290  1.00  0.00           O  
HETATM   59  O13 UNL     1       1.507   7.422  -6.486  1.00  0.00           O  
HETATM   60  C45 UNL     1       3.387   8.356  -2.923  1.00  0.00           C  
HETATM   61  O14 UNL     1       4.749   8.149  -3.163  1.00  0.00           O  
HETATM   62  C46 UNL     1       3.158   7.893  -1.475  1.00  0.00           C  
HETATM   63  O15 UNL     1       1.801   7.939  -1.246  1.00  0.00           O  
HETATM   64  P3  UNL     1       1.353   9.001  -0.012  1.00  0.00           P  
HETATM   65  O16 UNL     1       2.553   9.755   0.518  1.00  0.00           O  
HETATM   66  O17 UNL     1       0.170  10.035  -0.600  1.00  0.00           O  
HETATM   67  O18 UNL     1       0.716   8.082   1.257  1.00  0.00           O  
HETATM   68  C47 UNL     1       3.594   6.436  -1.384  1.00  0.00           C  
HETATM   69  O19 UNL     1       3.620   6.006  -0.058  1.00  0.00           O  
HETATM   70  H1  UNL     1      -8.605 -10.264  -1.053  1.00  0.00           H  
HETATM   71  H2  UNL     1      -8.143  -9.349  -2.509  1.00  0.00           H  
HETATM   72  H3  UNL     1      -6.964  -9.477  -1.161  1.00  0.00           H  
HETATM   73  H4  UNL     1      -8.839  -8.346   0.294  1.00  0.00           H  
HETATM   74  H5  UNL     1      -9.578  -7.889  -1.274  1.00  0.00           H  
HETATM   75  H6  UNL     1      -6.751  -7.253  -0.326  1.00  0.00           H  
HETATM   76  H7  UNL     1      -8.065  -6.077  -0.317  1.00  0.00           H  
HETATM   77  H8  UNL     1      -6.826  -7.509  -2.762  1.00  0.00           H  
HETATM   78  H9  UNL     1      -8.263  -6.435  -2.898  1.00  0.00           H  
HETATM   79  H10 UNL     1      -6.848  -4.481  -2.167  1.00  0.00           H  
HETATM   80  H11 UNL     1      -6.244  -5.354  -3.590  1.00  0.00           H  
HETATM   81  H12 UNL     1      -4.633  -6.588  -2.408  1.00  0.00           H  
HETATM   82  H13 UNL     1      -5.196  -6.105  -0.808  1.00  0.00           H  
HETATM   83  H14 UNL     1      -3.898  -4.338  -3.058  1.00  0.00           H  
HETATM   84  H15 UNL     1      -2.971  -3.121  -1.320  1.00  0.00           H  
HETATM   85  H16 UNL     1      -4.589  -5.033   0.637  1.00  0.00           H  
HETATM   86  H17 UNL     1      -3.658  -3.791   2.347  1.00  0.00           H  
HETATM   87  H18 UNL     1      -2.374  -2.192   0.001  1.00  0.00           H  
HETATM   88  H19 UNL     1      -1.457  -2.662   1.441  1.00  0.00           H  
HETATM   89  H20 UNL     1      -3.884  -0.702   1.277  1.00  0.00           H  
HETATM   90  H21 UNL     1      -2.796   0.552   2.912  1.00  0.00           H  
HETATM   91  H22 UNL     1      -0.159  -0.352   2.777  1.00  0.00           H  
HETATM   92  H23 UNL     1      -0.959  -1.897   2.964  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.890  -1.428   5.146  1.00  0.00           H  
HETATM   94  H25 UNL     1      -0.460  -0.103   6.519  1.00  0.00           H  
HETATM   95  H26 UNL     1       0.782   0.778   3.810  1.00  0.00           H  
HETATM   96  H27 UNL     1       1.650   0.485   5.393  1.00  0.00           H  
HETATM   97  H28 UNL     1       1.427   2.762   4.645  1.00  0.00           H  
HETATM   98  H29 UNL     1       0.822   2.510   6.297  1.00  0.00           H  
HETATM   99  H30 UNL     1      -0.736   3.993   5.192  1.00  0.00           H  
HETATM  100  H31 UNL     1      -1.536   2.424   5.212  1.00  0.00           H  
HETATM  101  H32 UNL     1      -1.106   2.717   0.919  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.181   1.528  -0.701  1.00  0.00           H  
HETATM  103  H34 UNL     1      -0.340   0.610   0.691  1.00  0.00           H  
HETATM  104  H35 UNL     1       4.614   1.126   1.240  1.00  0.00           H  
HETATM  105  H36 UNL     1       4.221  -0.368   0.373  1.00  0.00           H  
HETATM  106  H37 UNL     1       5.194   2.317  -0.738  1.00  0.00           H  
HETATM  107  H38 UNL     1       6.079   0.765  -0.695  1.00  0.00           H  
HETATM  108  H39 UNL     1       3.506   1.199  -2.347  1.00  0.00           H  
HETATM  109  H40 UNL     1       5.167   1.252  -2.922  1.00  0.00           H  
HETATM  110  H41 UNL     1       5.707  -0.876  -2.583  1.00  0.00           H  
HETATM  111  H42 UNL     1       4.504  -1.207  -1.350  1.00  0.00           H  
HETATM  112  H43 UNL     1       4.063  -0.684  -4.349  1.00  0.00           H  
HETATM  113  H44 UNL     1       4.037  -2.283  -3.591  1.00  0.00           H  
HETATM  114  H45 UNL     1       1.774  -1.512  -3.957  1.00  0.00           H  
HETATM  115  H46 UNL     1       2.091   0.025  -3.091  1.00  0.00           H  
HETATM  116  H47 UNL     1       2.579  -1.448  -1.012  1.00  0.00           H  
HETATM  117  H48 UNL     1       0.921  -1.512  -1.655  1.00  0.00           H  
HETATM  118  H49 UNL     1       3.089  -3.508  -2.498  1.00  0.00           H  
HETATM  119  H50 UNL     1       1.361  -3.623  -2.812  1.00  0.00           H  
HETATM  120  H51 UNL     1       0.936  -3.864  -0.335  1.00  0.00           H  
HETATM  121  H52 UNL     1       1.965  -5.183  -1.091  1.00  0.00           H  
HETATM  122  H53 UNL     1       3.997  -3.970  -0.434  1.00  0.00           H  
HETATM  123  H54 UNL     1       3.058  -2.742   0.398  1.00  0.00           H  
HETATM  124  H55 UNL     1       4.085  -4.804   1.759  1.00  0.00           H  
HETATM  125  H56 UNL     1       2.849  -5.735   0.974  1.00  0.00           H  
HETATM  126  H57 UNL     1       0.981  -4.797   1.915  1.00  0.00           H  
HETATM  127  H58 UNL     1       2.065  -5.255   3.212  1.00  0.00           H  
HETATM  128  H59 UNL     1       1.313  -2.401   2.302  1.00  0.00           H  
HETATM  129  H60 UNL     1       0.764  -3.352   3.664  1.00  0.00           H  
HETATM  130  H61 UNL     1       2.861  -3.084   4.884  1.00  0.00           H  
HETATM  131  H62 UNL     1       2.211  -1.564   4.303  1.00  0.00           H  
HETATM  132  H63 UNL     1       3.714  -1.356   2.472  1.00  0.00           H  
HETATM  133  H64 UNL     1       4.493  -2.924   2.785  1.00  0.00           H  
HETATM  134  H65 UNL     1       5.056  -2.040   5.179  1.00  0.00           H  
HETATM  135  H66 UNL     1       4.384  -0.496   4.608  1.00  0.00           H  
HETATM  136  H67 UNL     1       6.066  -0.882   2.511  1.00  0.00           H  
HETATM  137  H68 UNL     1       6.556  -0.019   3.974  1.00  0.00           H  
HETATM  138  H69 UNL     1       6.966  -1.744   3.864  1.00  0.00           H  
HETATM  139  H70 UNL     1       1.377   4.392   0.451  1.00  0.00           H  
HETATM  140  H71 UNL     1      -0.324   4.789   0.505  1.00  0.00           H  
HETATM  141  H72 UNL     1       1.555   3.321  -3.344  1.00  0.00           H  
HETATM  142  H73 UNL     1       2.854   4.522  -2.178  1.00  0.00           H  
HETATM  143  H74 UNL     1       2.464   5.363  -4.372  1.00  0.00           H  
HETATM  144  H75 UNL     1       4.724   5.017  -3.750  1.00  0.00           H  
HETATM  145  H76 UNL     1       2.907   7.763  -4.916  1.00  0.00           H  
HETATM  146  H77 UNL     1      -0.827   6.252  -5.228  1.00  0.00           H  
HETATM  147  H78 UNL     1       1.133   6.584  -6.853  1.00  0.00           H  
HETATM  148  H79 UNL     1       3.135   9.407  -3.073  1.00  0.00           H  
HETATM  149  H80 UNL     1       5.185   8.897  -3.615  1.00  0.00           H  
HETATM  150  H81 UNL     1       3.759   8.530  -0.791  1.00  0.00           H  
HETATM  151  H82 UNL     1      -0.119   9.760  -1.500  1.00  0.00           H  
HETATM  152  H83 UNL     1      -0.183   7.732   1.042  1.00  0.00           H  
HETATM  153  H84 UNL     1       4.663   6.331  -1.737  1.00  0.00           H  
HETATM  154  H85 UNL     1       3.638   6.744   0.588  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7   81   82
CONECT    7    8    8   83
CONECT    8    9   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   90
CONECT   14   15   91   92
CONECT   15   16   16   93
CONECT   16   17   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45  101
CONECT   24   25  102  103
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39  124  125
CONECT   39   40  126  127
CONECT   40   41  128  129
CONECT   41   42  130  131
CONECT   42   43  132  133
CONECT   43   44  134  135
CONECT   44  136  137  138
CONECT   45   46  139  140
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  141
CONECT   50   51
CONECT   51   52   68  142
CONECT   52   53   54  143
CONECT   53  144
CONECT   54   55   60  145
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  146
CONECT   59  147
CONECT   60   61   62  148
CONECT   61  149
CONECT   62   63   68  150
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  151
CONECT   67  152
CONECT   68   69  153
CONECT   69  154
END
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SMILES for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)

[H]\C(CCCC(=O)OC([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC1([H])[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])/C(/[H])=C(/[H])CCCCCC
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INCHI for HMDB0062519 (phosphatidylinositol-3,5-bisphosphate)

InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13-,19-17-,24-22-,30-28-/t39?,42?,43-,44-,45-,46+,47?/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phosphatidylinositol-3,5-bisphosphoric acidGenerator
Chemical FormulaC47H85O19P3
Average Molecular Weight1047.099
Monoisotopic Molecular Weight1046.489791511
IUPAC Name{[(1S,2R,4R,5R)-2,4,6-trihydroxy-3-{[hydroxy({2-[(5Z,8Z,11Z,13Z)-icosa-5,8,11,13-tetraenoyloxy]-3-(octadecanoyloxy)propoxy})phosphoryl]oxy}-5-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2R,4R,5R)-2,4,6-trihydroxy-3-{[hydroxy(2-[(5Z,8Z,11Z,13Z)-icosa-5,8,11,13-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}-5-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC(=O)OC([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC1([H])[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])/C(/[H])=C(/[H])CCCCCC
InChI Identifier
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13-,19-17-,24-22-,30-28-/t39?,42?,43-,44-,45-,46+,47?/m1/s1
InChI KeyLNUAYACWRWQKIB-QFTKSLGUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentGlycerophosphoinositol phosphates
Alternative Parents
Substituents
  • Glycerophosphoinositol phosphate
  • Diacylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.024 g/lALOGPS
LogP6.00ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6ALOGPS
logP9.97ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)0.81ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area302.57 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity264.39 m³·mol⁻¹ChemAxon
Polarizability111.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+300.20430932474
DeepCCS[M-H]-298.4830932474
DeepCCS[M-2H]-333.04530932474
DeepCCS[M+Na]+306.84930932474
AllCCS[M+H]+318.632859911
AllCCS[M+H-H2O]+319.132859911
AllCCS[M+NH4]+318.132859911
AllCCS[M+Na]+318.032859911
AllCCS[M-H]-315.632859911
AllCCS[M+Na-2H]-322.132859911
AllCCS[M+HCOO]-329.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphatidylinositol-3,5-bisphosphate 10V, Positive-QTOFsplash10-00fs-9000201016-d8a877c05c8033e1ae5f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphatidylinositol-3,5-bisphosphate 20V, Positive-QTOFsplash10-00di-7100401049-cda344c346d885c5d7382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphatidylinositol-3,5-bisphosphate 40V, Positive-QTOFsplash10-0691-3293705102-431b60cde544c3155a372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphatidylinositol-3,5-bisphosphate 10V, Negative-QTOFsplash10-00ke-9000500200-03096c8ae9126daee1592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphatidylinositol-3,5-bisphosphate 20V, Negative-QTOFsplash10-0lgu-6084900600-8a7c572812771c4b07a32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphatidylinositol-3,5-bisphosphate 40V, Negative-QTOFsplash10-05di-9032500000-c33c543594f9e17b4a5e2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46229858
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. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.