Np mrd loader

Showing NP-Card for Cosmosporaside D (NP0010131)

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Record Information
Version2.0
Created at2021-01-05 19:45:20 UTC
Updated at2021-07-15 17:05:14 UTC
NP-MRD IDNP0010131
Secondary Accession NumbersNone
Natural Product Identification
Common NameCosmosporaside D
Provided ByNPAtlasNPAtlas Logo
Description(2S,3S,4S,5S,6R)-2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Cosmosporaside D is found in Cosmospora and Pseudocosmospora joca. Based on a literature review very few articles have been published on (2S,3S,4S,5S,6R)-2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoate.
Structure
Data?1621576248
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010131 (Cosmosporaside D)


  Mrv1652307012121313D          

125125  0  0  0  0            999 V2000
   -3.0518   -3.4423    6.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -3.5624    5.4573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1858   -2.4116    5.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3531   -2.4802    4.7791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0599   -2.3342    3.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6026   -1.0726    2.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3957   -0.3541    3.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0656   -0.9958    2.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7733   -1.4153    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4174   -2.0166    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -1.9527    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -2.6489    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -3.2485    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1158   -2.9979   -0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2766   -1.7363   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -1.3886   -1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3876   -1.3428   -3.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4500   -0.5249   -4.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6335   -0.7553   -5.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3409   -6.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.5974   -7.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.6933   -5.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    0.9259   -4.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.8772   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.4812   -3.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6777    3.4630   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9071   -1.2746   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    0.7554   -0.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9195    2.7356    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    3.0988    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.1500    2.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    4.4637    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -3.7856   -1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0010131 (Cosmosporaside D)

     RDKit          3D

125125  0  0  0  0  0  0  0  0999 V2000
   -3.0518   -3.4423    6.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -3.5624    5.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -2.4116    5.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531   -2.4802    4.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -2.3342    3.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026   -1.0726    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.3541    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010131 (Cosmosporaside D)


  Mrv1652307012121313D          

125125  0  0  0  0            999 V2000
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    4.3264    1.3988   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9195    2.7356    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    3.0988    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.1500    2.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    4.4637    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -3.7856   -1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -5.0646   -1.8812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0951   -5.9452   -2.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4371   -7.2333   -2.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -5.5364   -0.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3025   -5.4987    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -4.7617    0.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2789   -4.9643   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -3.9104    5.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -4.0129    7.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -2.3876    6.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -4.5328    5.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -3.6643    4.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -1.4917    5.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -2.5901    6.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -3.4952    4.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457   -1.7709    5.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -2.6056    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062   -3.2180    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718   -0.3213    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -1.0905    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    0.5639    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694    0.1262    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.7932    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -0.1749    3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -2.1171    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.4999    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -3.1297    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -3.4942   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -2.4999   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -2.4366   -3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.2831   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.9489   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.3535   -8.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -2.6523   -8.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.8885   -8.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.3828   -4.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    2.4684   -5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.6392   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.8103   -3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    3.5120   -4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    3.1834   -4.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    2.9460   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.7099   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    3.5609    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    3.5047    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    2.1299    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.7497    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    5.3332   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    4.2402    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    5.6666   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    5.9208   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    7.9544   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    7.3134   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    8.3775   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    0.3137   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.5209   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.4390   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -2.0341   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.6947    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.4876   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.7843    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    1.4655   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    3.4513   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    1.6439    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    1.4356    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    2.6845    3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    5.1640    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    4.9179    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    4.4191    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -5.1659   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -5.5427   -3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -5.8531   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -7.1394   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -6.6218   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -5.3370    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -5.0682    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -5.5533    0.5815 H   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
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 55125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h15,17,27-31,33-38,40-42,44-45,47-50H,7-14,16,18-23H2,1-6H3/b25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1

> <INCHI_KEY>
BSSOMGPJSAMOKC-VPOHXWLPSA-N

> <FORMULA>
C39H70O16

> <MOLECULAR_WEIGHT>
794.973

> <EXACT_MASS>
794.466386174

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
85.35091775803718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-{[(2E,4S,7R)-4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.151623818

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.916422688313432

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.411368959506696

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974439595970537

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
201.17090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-2-{[(2E,4S,7R)-4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010131 (Cosmosporaside D)

     RDKit          3D

125125  0  0  0  0  0  0  0  0999 V2000
   -3.0518   -3.4423    6.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -3.5624    5.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -2.4116    5.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531   -2.4802    4.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -2.3342    3.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026   -1.0726    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.3541    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -0.9958    2.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -1.4153    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.0166    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -1.9527    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -2.6489    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -3.2485    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1158   -2.9979   -0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2766   -1.7363   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -1.3886   -1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3876   -1.3428   -3.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.5249   -4.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6335   -0.7553   -5.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3409   -6.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.5974   -7.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.6933   -5.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    0.9259   -4.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.8772   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.4812   -3.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    2.9117   -3.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    3.4630   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    3.4725   -1.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0092    2.7440   -0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010131 (Cosmosporaside D)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.052  -3.442   6.394  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.219  -3.562   5.457  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.186  -2.412   5.717  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.353  -2.480   4.779  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.060  -2.334   3.344  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.603  -1.073   2.782  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.396  -0.354   3.147  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.066  -0.996   2.987  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.773  -1.415   1.564  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.417  -2.017   1.536  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.709  -1.953   2.571  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.866  -2.649   0.465  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.401  -3.248   0.349  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.116  -2.998  -0.905  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.277  -1.736  -1.379  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.474  -1.389  -1.919  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.388  -1.343  -3.407  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.450  -0.525  -4.138  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.634  -0.755  -5.592  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.670  -1.341  -6.354  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.793  -1.597  -7.814  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.412  -1.693  -5.773  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.333   0.926  -4.069  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.474   1.877  -4.269  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.147   1.481  -3.892  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.120   2.912  -3.813  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.678   3.463  -2.739  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.088   3.473  -1.512  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.009   2.744  -0.564  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.247   3.355  -0.479  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.428   2.557   0.805  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.245   1.711   1.573  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.176   4.915  -1.091  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.782   4.940   0.125  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.031   5.790  -1.157  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.646   5.750  -2.406  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.520   7.234  -1.013  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.365   7.534  -2.026  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.475  -0.592  -1.218  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.809  -0.540  -2.001  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.907  -1.275  -0.011  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.097   0.755  -0.728  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.326   1.399  -0.026  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.920   2.736   0.430  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.914   3.099   1.704  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.329   2.150   2.773  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.506   4.464   2.148  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.383  -3.786  -1.879  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.890  -5.065  -1.881  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.095  -5.945  -2.668  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.437  -7.233  -2.649  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.009  -5.536  -0.456  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.303  -5.499   0.049  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.043  -4.762   0.388  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.279  -4.964  -0.010  0.00  0.00           O+0
HETATM   56  H   UNK     0      -2.137  -3.910   5.929  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.228  -4.013   7.344  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.808  -2.388   6.647  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.727  -4.533   5.712  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.880  -3.664   4.441  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.635  -1.492   5.662  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.570  -2.590   6.760  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.829  -3.495   4.979  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.146  -1.771   5.144  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.025  -2.606   2.779  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.406  -3.218   3.067  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.472  -0.321   2.966  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.653  -1.091   1.626  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.358   0.564   2.447  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.469   0.126   4.141  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.797  -1.793   3.664  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.304  -0.175   3.203  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.548  -2.117   1.180  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.835  -0.500   0.933  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.066  -3.130   1.219  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.108  -3.494  -0.945  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.042  -2.500  -1.780  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.136  -2.437  -3.709  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.442  -1.283  -3.856  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.416  -0.949  -3.960  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.835  -1.353  -8.100  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.582  -2.652  -8.083  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.138  -0.889  -8.378  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.445   1.383  -4.263  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.321   2.468  -5.214  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.474   2.639  -3.468  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.717   0.810  -3.797  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.805   3.512  -4.123  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.831   3.183  -4.696  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.879   2.946  -1.595  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.233   1.710  -0.989  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.439   3.561   0.462  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.386   3.505   1.392  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.589   2.130   0.772  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.155   1.750   1.233  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.889   5.333  -1.868  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.477   4.240   0.130  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.750   5.667  -0.346  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.981   5.921  -3.103  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.346   7.954  -1.030  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.030   7.313  -0.052  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.827   8.377  -1.834  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.859   0.314  -2.667  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.932  -1.521  -2.491  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.627  -0.439  -1.265  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.469  -2.034  -0.304  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.357   0.695   0.117  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.769   1.488  -1.451  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.574   0.784   0.842  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.138   1.466  -0.789  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.624   3.451  -0.319  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.292   1.644   2.539  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.493   1.436   2.922  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.515   2.684   3.732  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.335   5.164   1.314  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.317   4.918   2.787  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.552   4.419   2.742  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.847  -5.166  -2.438  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.137  -5.543  -3.706  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.058  -5.853  -2.155  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.406  -7.139  -2.838  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.651  -6.622  -0.499  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.209  -5.337   1.037  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.132  -5.068   1.435  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.788  -5.553   0.582  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   71   72                                             
CONECT    9    8   10   73   74                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   54   75                                             
CONECT   14   13   15   48   76                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   39   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   23   80                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   81   82   83                                             
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   84   85   86                                             
CONECT   25   23   26   87                                                  
CONECT   26   25   27   88   89                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   33   90                                             
CONECT   29   28   30   31   91                                             
CONECT   30   29   92                                                       
CONECT   31   29   32   93   94                                             
CONECT   32   31   95                                                       
CONECT   33   28   34   35   96                                             
CONECT   34   33   97                                                       
CONECT   35   33   36   37   98                                             
CONECT   36   35   99                                                       
CONECT   37   35   38  100  101                                             
CONECT   38   37  102                                                       
CONECT   39   16   40   41   42                                             
CONECT   40   39  103  104  105                                             
CONECT   41   39  106                                                       
CONECT   42   39   43  107  108                                             
CONECT   43   42   44  109  110                                             
CONECT   44   43   45  111                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  112  113  114                                             
CONECT   47   45  115  116  117                                             
CONECT   48   14   49                                                       
CONECT   49   48   50   52  118                                             
CONECT   50   49   51  119  120                                             
CONECT   51   50  121                                                       
CONECT   52   49   53   54  122                                             
CONECT   53   52  123                                                       
CONECT   54   52   55   13  124                                             
CONECT   55   54  125                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  250    0
END
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3D PDB for NP0010131 (Cosmosporaside D)

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SMILES for NP0010131 (Cosmosporaside D)
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])O[H]
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INCHI for NP0010131 (Cosmosporaside D)
InChI=1S/C39H70O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h15,17,27-31,33-38,40-42,44-45,47-50H,7-14,16,18-23H2,1-6H3/b25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3S,4S,5S,6R)-2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoic acidGenerator
Chemical FormulaC39H70O16
Average Mass794.9730 Da
Monoisotopic Mass794.46639 Da
IUPAC Name(2S,3S,4S,5S,6R)-2-{[(2E,4S,7R)-4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoate
Traditional Name(2S,3S,4S,5S,6R)-2-{[(2E,4S,7R)-4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl decanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H](OC(CC(OC(C)=O)C(C)=CCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)C(C)(O)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C39H70O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h15,17,27-31,33-38,40-42,44-45,47-50H,7-14,16,18-23H2,1-6H3/t27-,28-,29?,30-,31?,33-,34-,35+,36-,37+,38+,39?/m1/s1
InChI KeyBSSOMGPJSAMOKC-VPOHXWLPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
CosmosporaNPAtlas
Pseudocosmospora jocaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSaccharolipids  
Sub ClassNot Available
Direct ParentSaccharolipids  
Alternative Parents
Substituents
  • Saccharolipid
    • 

  • Terpene glycoside
    • 

  • Farsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • Fatty alcohol ester
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Fatty alcohol
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.27ALOGPS
logP1.15ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.41ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area262.36 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity201.17 m³·mol⁻¹ChemAxon
Polarizability85.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008587  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445592  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585492  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References