Np mrd loader

Showing NP-Card for 3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid + (NP0030733)

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Record Information
Version2.0
Created at2021-06-19 22:00:58 UTC
Updated at2021-06-29 23:58:53 UTC
NP-MRD IDNP0030733
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +
Provided ByJEOL DatabaseJEOL Logo
Description 3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid + is found in Schefflera arboricola. 3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid + was first documented in 2003 (Melek, F. R., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)


  Mrv1652306202100003D          

139146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
    2.0985    3.6506    7.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.9511    7.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9822    2.0307    8.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    3.9789    7.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    4.8312    6.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    4.0202    5.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3135    5.0688    4.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    5.7811    4.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    5.1872    3.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    6.0421    2.3128 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7224    5.5956    1.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    6.3490    0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8130    5.7005   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    5.5842   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    7.8224    0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9884    8.5969   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4399    9.7225    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)


  Mrv1652306202100003D          

139146  0  0  0  0            999 V2000
    2.0985    3.6506    7.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.9511    7.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9822    2.0307    8.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    3.9789    7.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7586    4.8312    6.5787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    4.0202    5.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3135    5.0688    4.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-41(2)14-16-46(40(58)65-37-31(53)29(51)28(50)24(19-48)61-37)17-15-44(6)22(23(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)62-38-32(54)30(52)33(34(64-38)36(56)57)63-39-35(55)47(59,20-49)21-60-39/h8,23-35,37-39,48-55,59H,9-21H2,1-7H3,(H,56,57)/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,37-,38+,39-,43-,44+,45+,46-,47-/m0/s1

> <INCHI_KEY>
LOXREAHYUNAOSJ-WSMBGUSASA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.99550308819988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.599705172333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.615137665766733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5103067021076173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790186048776317

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
225.00660000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
    2.0985    3.6506    7.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.9511    7.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9822    2.0307    8.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    3.9789    7.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    4.8312    6.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    4.0202    5.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3135    5.0688    4.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    5.7811    4.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    5.1872    3.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    6.0421    2.3128 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7224    5.5956    1.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    6.3490    0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8130    5.7005   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    5.5842   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    7.8224    0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9884    8.5969   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    8.3808    1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4399    9.7225    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    7.5151    2.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0559    8.1035    3.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    3.3604    5.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    2.6147    4.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.5498    3.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1949    0.2918    4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    2.0095    3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.6487    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694    0.8110    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    0.1881    1.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6566   -0.5940    0.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4348    0.2802   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.8060    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -3.1432   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -3.0225   -1.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7594   -2.5315   -2.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -3.3828   -3.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1587   -4.5808   -3.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -4.5834   -4.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2116   -3.6665   -3.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -2.8100   -2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -3.9129   -4.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -4.3893   -5.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1013   -5.7046   -6.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -5.7521   -7.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6151   -5.1316   -8.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -6.1708   -9.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -7.4946   -8.4924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8183   -7.7220   -7.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -8.6882   -9.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -8.8626   -9.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -7.2282   -8.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4197   -7.3680   -9.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -3.5661   -6.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0254   -2.8067   -7.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -2.5881   -4.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7506   -1.8094   -5.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.1029   -0.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6661   -3.0485   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -1.3520   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.1440    0.3611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1271   -0.0159    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    0.6115    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    1.2120    2.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3907    2.5308    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    2.9193    4.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2948    2.0942    6.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    2.9171    6.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    4.2328    7.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    4.3377    6.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.2753    8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    1.5030    8.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    2.6037    9.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    3.4615    8.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    4.6413    8.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    5.5087    6.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    5.4896    6.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    5.9140    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    6.2599   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    4.6847   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    6.2681   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    5.1511    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    7.9372    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    9.5268   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    8.4728    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    9.9458    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    7.5894    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    7.4239    3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    4.1214    5.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.6728    6.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.3730    3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    2.1391    4.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.2078    4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.4492    4.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.5472    5.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    1.9992    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    1.4614    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.0196    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.6198    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.3188   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.9813   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    0.8486   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -1.9829    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -1.5674   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -3.8087   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.6186    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -4.0366   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -3.6894   -3.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -5.5937   -3.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -3.2925   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.9025   -6.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -5.2327   -7.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -5.9498   -9.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -6.1240  -10.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -6.9826   -6.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -9.6104   -8.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -8.5658  -10.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -8.8312   -8.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -7.8633   -7.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -8.2989   -9.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -4.2172   -6.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -3.4678   -7.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -1.8699   -4.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.4925   -6.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -3.7457   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -3.6468    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -2.4949    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -0.6241   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.8150   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.0518   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -1.7799    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.4148    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.7518   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    1.3772    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.1761    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    2.3528    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    3.1542    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    3.1463    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    3.4268    4.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    1.4049    5.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269    1.4603    6.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 17  1  0
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M  END
Download

PDB for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.099   3.651   7.117  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.761   2.951   7.426  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.982   2.031   8.642  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.333   3.979   7.772  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.759   4.831   6.579  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.183   4.020   5.330  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.313   5.069   4.210  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.300   5.781   4.042  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.191   5.187   3.463  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.284   6.042   2.313  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.722   5.596   1.396  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.752   6.349   0.173  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.813   5.700  -0.725  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.054   5.584  -0.026  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.069   7.822   0.455  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.988   8.597  -0.746  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.060   8.381   1.458  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.440   9.723   1.809  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.035   7.515   2.715  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.056   8.104   3.542  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.564   3.360   5.550  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.050   2.615   4.301  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.061   1.550   3.737  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.195   0.292   4.649  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.590   2.010   3.846  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.326   1.649   2.924  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.069   0.811   1.705  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.344   0.188   1.641  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.657  -0.594   0.285  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.435   0.280  -0.974  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.666  -1.806   0.184  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.300  -3.143  -0.213  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.380  -3.022  -1.287  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.759  -2.531  -2.478  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.928  -3.383  -3.610  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.159  -4.581  -3.475  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.115  -4.583  -4.110  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.212  -3.667  -3.546  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.113  -2.810  -2.687  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.424  -3.913  -4.093  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.007  -4.389  -5.641  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.101  -5.705  -6.245  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.365  -5.752  -7.598  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.615  -5.132  -8.447  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.319  -6.171  -9.159  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.954  -7.495  -8.492  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.818  -7.722  -7.356  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.125  -8.688  -9.428  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.507  -8.863  -9.743  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.474  -7.228  -8.028  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.420  -7.368  -9.090  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.255  -3.566  -6.003  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.025  -2.807  -7.204  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.616  -2.588  -4.892  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.751  -1.809  -5.311  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.562  -2.103  -0.818  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.666  -3.049  -0.259  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.205  -1.352  -2.003  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.121  -1.144   0.361  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.127  -0.016   0.667  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.841   0.612   2.031  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.417   1.212   2.174  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.391   2.531   1.337  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.143   2.919   4.996  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.295   2.094   6.229  0.00  0.00           C+0
HETATM   66  H   UNK     0       2.878   2.917   6.881  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.443   4.233   7.980  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.031   4.338   6.269  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.748   1.275   8.432  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.061   1.503   8.916  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.308   2.604   9.518  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.215   3.462   8.170  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.015   4.641   8.575  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.065   5.509   6.317  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.580   5.490   6.893  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.265   5.914   1.837  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.218   6.260  -0.335  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.506   4.685  -0.996  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.977   6.268  -1.646  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.832   5.151   0.821  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.083   7.937   0.856  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.084   9.527  -0.454  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.927   8.473   0.987  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.111   9.946   2.587  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.896   7.589   3.289  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.734   7.424   3.747  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.313   4.121   5.807  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.540   2.673   6.402  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.286   3.373   3.553  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.011   2.139   4.535  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.160  -0.208   4.544  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.410  -0.449   4.466  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.136   0.547   5.709  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.353   1.999   3.020  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.256   1.461   0.846  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.826   0.020   1.671  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.338  -0.620   2.385  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.351  -0.319  -1.882  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.247   0.981  -1.162  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.503   0.849  -0.933  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.163  -1.983   1.143  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.145  -1.567  -0.515  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.501  -3.809  -0.563  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.727  -3.619   0.679  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.760  -4.037  -1.470  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.981  -3.689  -3.652  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.500  -5.594  -3.917  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.020  -3.293  -3.619  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.892  -3.902  -6.036  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.324  -5.233  -7.704  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.389  -5.950  -9.112  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.987  -6.124 -10.202  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.683  -6.983  -6.728  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.785  -9.610  -8.945  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.576  -8.566 -10.367  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.972  -8.831  -8.881  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.779  -7.863  -7.189  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.706  -8.299  -9.113  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.112  -4.217  -6.216  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.939  -3.468  -7.926  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.805  -1.870  -4.725  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.518  -1.492  -6.207  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.014  -3.746  -1.030  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.293  -3.647   0.580  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.543  -2.495   0.090  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.529  -0.624  -2.457  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.111  -0.815  -1.702  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.510  -2.052  -2.790  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.132  -1.780   1.262  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.147  -0.415   0.701  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.128   0.752  -0.112  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.600   1.377   2.233  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.012  -0.176   2.768  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.407   2.353   0.265  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.269   3.154   1.531  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.510   3.146   1.537  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.773   3.427   4.662  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.099   1.405   5.937  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.527   1.460   6.570  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    4   65    1    3                                             
CONECT    3    2   69   70   71                                             
CONECT    4    5    2   72   73                                             
CONECT    5    6    4   74   75                                             
CONECT    6   21   64    5    7                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   11   19    9   76                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   77                                             
CONECT   13   14   12   78   79                                             
CONECT   14   13   80                                                       
CONECT   15   17   12   16   81                                             
CONECT   16   15   82                                                       
CONECT   17   19   15   18   83                                             
CONECT   18   17   84                                                       
CONECT   19   17   20   10   85                                             
CONECT   20   19   86                                                       
CONECT   21   22    6   87   88                                             
CONECT   22   23   21   89   90                                             
CONECT   23   62   25   22   24                                             
CONECT   24   23   91   92   93                                             
CONECT   25   26   23   64                                                  
CONECT   26   25   27   94                                                  
CONECT   27   28   26   95   96                                             
CONECT   28   29   62   27   97                                             
CONECT   29   31   59   28   30                                             
CONECT   30   29   98   99  100                                             
CONECT   31   32   29  101  102                                             
CONECT   32   33   31  103  104                                             
CONECT   33   32   56   34  105                                             
CONECT   34   33   35                                                       
CONECT   35   54   36   34  106                                             
CONECT   36   37   35                                                       
CONECT   37   41   36   38  107                                             
CONECT   38   40   39   37                                                  
CONECT   39   38                                                            
CONECT   40   38  108                                                       
CONECT   41   52   37   42  109                                             
CONECT   42   43   41                                                       
CONECT   43   42   50   44  110                                             
CONECT   44   43   45                                                       
CONECT   45   46   44  111  112                                             
CONECT   46   45   50   47   48                                             
CONECT   47   46  113                                                       
CONECT   48   46   49  114  115                                             
CONECT   49   48  116                                                       
CONECT   50   51   46   43  117                                             
CONECT   51   50  118                                                       
CONECT   52   54   41   53  119                                             
CONECT   53   52  120                                                       
CONECT   54   35   52   55  121                                             
CONECT   55   54  122                                                       
CONECT   56   33   59   57   58                                             
CONECT   57   56  123  124  125                                             
CONECT   58   56  126  127  128                                             
CONECT   59   56   29   60  129                                             
CONECT   60   59   61  130  131                                             
CONECT   61   60   62  132  133                                             
CONECT   62   61   28   23   63                                             
CONECT   63   62  134  135  136                                             
CONECT   64   25    6   65  137                                             
CONECT   65   64    2  138  139                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    5                                                            
CONECT   76   10                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   37                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   57                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   60                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   65                                                            
CONECT  139   65                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  292    0
END
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3D PDB for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)

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SMILES for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H]
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INCHI for NP0030733 (3-O-[beta-D-apiofuranosyl-(1-4)-beta-D-glucuronopyranosyl]oleanolic acid +)
InChI=1S/C47H74O18/c1-41(2)14-16-46(40(58)65-37-31(53)29(51)28(50)24(19-48)61-37)17-15-44(6)22(23(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)62-38-32(54)30(52)33(34(64-38)36(56)57)63-39-35(55)47(59,20-49)21-60-39/h8,23-35,37-39,48-55,59H,9-21H2,1-7H3,(H,56,57)/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,37-,38+,39-,43-,44+,45+,46-,47-/m0/s1
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SynonymsNot Available
Chemical FormulaC47H74O18
Average Mass927.0910 Da
Monoisotopic Mass926.48752 Da
IUPAC Name(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C47H74O18/c1-41(2)14-16-46(40(58)65-37-31(53)29(51)28(50)24(19-48)61-37)17-15-44(6)22(23(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)62-38-32(54)30(52)33(34(64-38)36(56)57)63-39-35(55)47(59,20-49)21-60-39/h8,23-35,37-39,48-55,59H,9-21H2,1-7H3,(H,56,57)/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,37-,38+,39-,43-,44+,45+,46-,47-/m0/s1
InChI KeyLOXREAHYUNAOSJ-WSMBGUSASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Schefflera arboricolaJEOL database
    • Melek, F. R., et al., Phytochemistry 63, 401 (2003) 
Chemical Taxonomy
ClassificationNot classified
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
logP2.58ALOGPS
logP1.6ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity225.01 m³·mol⁻¹ChemAxon
Polarizability99 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Melek, F. R., et al. (2003). Melek, F. R., et al., Phytochemistry 63, 401 (2003) . Phytochem..