NP-MRD: Showing NP-Card for khayalenoid B (NP0038479)

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Record Information

Version

2.0

Created at

2021-06-20 21:09:24 UTC

Updated at

2021-06-30 00:11:17 UTC

NP-MRD ID

NP0038479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

khayalenoid B

Provided By

JEOL Database JEOL Logo

Description

khayalenoid B is found in Khaya senegalensis. khayalenoid B was first documented in 2009 (Yuan, T., et al.). Based on a literature review very few articles have been published on Khayalenoid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123093D          

 75 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 28 27  1  0
 35 36  1  0
 12 13  2  0
 32 33  1  1
 24 26  1  0
 32 34  1  0
 26 27  1  0
  5  3  1  0
 24 13  1  0
 31 65  1  1
 29 31  1  0
  3  2  1  0
 31  5  1  0
  3  4  2  0
  5  6  1  0
  2  1  1  0
  6  7  1  0
 36 37  1  0
 11 12  1  0
 37 38  1  0
 15 16  2  0
 37 39  2  0
 28 12  1  0
 28 61  1  6
 11 46  1  0
 11 47  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 14 48  1  0
 14 49  1  0
 18 50  1  6
  5 43  1  1
 23 53  1  0
 21 52  1  0
 20 51  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 10 45  1  0
  8 44  1  0
 35 72  1  6
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
M  END


  Mrv1652306202123093D          

 75 80  0  0  0  0            999 V2000
   -2.0218   -6.4921   -3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -5.4856   -3.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -4.8419   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -5.1024   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -3.7739   -1.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2863   -3.1567   -2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.7432   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0278   -1.2861   -4.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.9909   -2.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3545   -1.1191   -2.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.5134   -2.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5753    0.8702   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.9673   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.8305   -0.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0128    3.1311    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    3.4661    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    3.1270    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.3571    1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6560    2.7566    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    4.0664    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    3.9260    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    2.6193    2.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.9160    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.4526   -0.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4448    3.9146   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.6113   -1.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9912    0.1311   -1.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6860   -0.0557   -2.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3382   -1.5748   -2.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4688   -2.1192   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.5865   -1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0395   -2.1440    0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6696   -1.1646    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -3.3456    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.6179   -0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9238   -0.7165    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.5274    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3630    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.9931   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -6.0568   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -6.9211   -4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -7.2895   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -4.3606   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.2699   -4.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.0987   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.8903   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.0447   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.3532   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    3.7839   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.3204    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    4.9968    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    4.6190    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    0.8444    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    4.6354   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    4.0217   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    4.2226   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.7326   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.9821   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.3750   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.3052   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.3495   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -2.4387   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.3578   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.9565   -3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -2.8664   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -0.1771    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -1.5306    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.0266    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -4.0818    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -3.8657    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -3.0053    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -2.4817   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.4188    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.0507    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.3672    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 29 28  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  1  1  0  0  0
 13 14  1  0  0  0  0
 29 30  1  6  0  0  0
 14 15  1  0  0  0  0
  9 10  1  6  0  0  0
 15 17  1  0  0  0  0
  7  8  1  6  0  0  0
 17 18  1  0  0  0  0
  9 35  1  0  0  0  0
  7 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 28 27  1  0  0  0  0
 35 36  1  0  0  0  0
 12 13  2  0  0  0  0
 32 33  1  1  0  0  0
 24 26  1  0  0  0  0
 32 34  1  0  0  0  0
 26 27  1  0  0  0  0
  5  3  1  0  0  0  0
 24 13  1  0  0  0  0
 31 65  1  1  0  0  0
 29 31  1  0  0  0  0
  3  2  1  0  0  0  0
 31  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 11 12  1  0  0  0  0
 37 38  1  0  0  0  0
 15 16  2  0  0  0  0
 37 39  2  0  0  0  0
 28 12  1  0  0  0  0
 28 61  1  6  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 18 50  1  6  0  0  0
  5 43  1  1  0  0  0
 23 53  1  0  0  0  0
 21 52  1  0  0  0  0
 20 51  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 10 45  1  0  0  0  0
  8 44  1  0  0  0  0
 35 72  1  6  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@]([H])(C(=O)OC([H])([H])[H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@]1([H])C(=C4C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-14(30)37-24-25(2,3)21-20(23(32)35-6)39-29(34)27(21,5)17-7-9-26(4)18(16(17)12-28(24,29)33)11-19(31)38-22(26)15-8-10-36-13-15/h8,10,13,17,20-22,24,33-34H,7,9,11-12H2,1-6H3/t17-,20-,21-,22-,24-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
LMNFWSHBFKDXBE-JLBNMCEGSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.557000786646455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadec-11-ene-5-carboxylate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
1.9902897673333324

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.735374187108643

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.548298599498798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8771634200138454

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
133.2037

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadec-11-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -2.0218   -6.4921   -3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -5.4856   -3.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -4.8419   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -5.1024   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -3.7739   -1.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2863   -3.1567   -2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.7432   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0278   -1.2861   -4.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.9909   -2.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3545   -1.1191   -2.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.5134   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.8702   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.9673   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.8305   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    3.1311    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    3.4661    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    3.1270    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.3571    1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6560    2.7566    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    4.0664    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    3.9260    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    2.6193    2.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.9160    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.4526   -0.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4448    3.9146   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.6113   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.1311   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -0.0557   -2.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3382   -1.5748   -2.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4688   -2.1192   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.5865   -1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0395   -2.1440    0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6696   -1.1646    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -3.3456    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.6179   -0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9238   -0.7165    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.5274    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3630    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.9931   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -6.0568   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -6.9211   -4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -7.2895   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -4.3606   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.2699   -4.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.0987   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.8903   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.0447   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.3532   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    3.7839   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.3204    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    4.9968    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    4.6190    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    0.8444    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    4.6354   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    4.0217   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    4.2226   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.7326   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.9821   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.3750   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.3052   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.3495   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -2.4387   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.3578   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.9565   -3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -2.8664   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -0.1771    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -1.5306    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.0266    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -4.0818    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -3.8657    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -3.0053    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -2.4817   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.4188    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.0507    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.3672    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 23  2  0
 29 28  1  0
  7  9  1  0
  9 11  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 24 18  1  0
 24 25  1  1
 13 14  1  0
 29 30  1  6
 14 15  1  0
  9 10  1  6
 15 17  1  0
  7  8  1  6
 17 18  1  0
  9 35  1  0
  7 29  1  0
 31 32  1  0
 32 35  1  0
 28 27  1  0
 35 36  1  0
 12 13  2  0
 32 33  1  1
 24 26  1  0
 32 34  1  0
 26 27  1  0
  5  3  1  0
 24 13  1  0
 31 65  1  1
 29 31  1  0
  3  2  1  0
 31  5  1  0
  3  4  2  0
  5  6  1  0
  2  1  1  0
  6  7  1  0
 36 37  1  0
 11 12  1  0
 37 38  1  0
 15 16  2  0
 37 39  2  0
 28 12  1  0
 28 61  1  6
 11 46  1  0
 11 47  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 14 48  1  0
 14 49  1  0
 18 50  1  6
  5 43  1  1
 23 53  1  0
 21 52  1  0
 20 51  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 10 45  1  0
  8 44  1  0
 35 72  1  6
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
M  END

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      -2.022  -6.492  -3.849  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.112  -5.486  -3.406  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.498  -4.842  -2.270  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.506  -5.102  -1.624  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.463  -3.774  -1.867  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.286  -3.157  -2.918  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.031  -1.743  -2.903  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.028  -1.286  -4.244  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.116  -0.991  -2.067  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.354  -1.119  -2.821  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.795   0.513  -2.058  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.575   0.870  -1.524  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.831   1.967  -0.762  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.234   2.830  -0.124  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.013   3.131   1.345  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.912   3.466   2.083  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.286   3.127   1.797  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.331   2.357   1.148  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.656   2.757   1.741  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.104   4.066   2.086  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.368   3.926   2.607  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.731   2.619   2.620  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.689   1.916   2.111  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.250   2.453  -0.406  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.445   3.915  -0.888  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334   1.611  -1.127  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.991   0.131  -1.216  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.686  -0.056  -2.013  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.338  -1.575  -2.239  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.469  -2.119  -3.181  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.082  -2.587  -1.066  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.040  -2.144   0.034  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.670  -1.165   1.045  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.340  -3.346   0.965  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.282  -1.618  -0.637  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.924  -0.717   0.305  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.264  -0.527   0.197  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.756   0.363   1.295  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.958  -0.993  -0.694  0.00  0.00           O+0
HETATM   40  H   UNK     0      -3.004  -6.057  -4.058  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.629  -6.921  -4.775  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.102  -7.290  -3.104  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.260  -4.361  -1.301  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.979  -1.270  -4.476  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.111  -1.099  -2.196  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.842   0.890  -3.091  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.610   1.045  -1.564  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.215   2.353  -0.152  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.314   3.784  -0.657  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.161   1.320   1.463  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.564   4.997   1.974  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.099   4.619   3.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.832   0.844   2.072  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.854   4.635  -0.314  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.158   4.022  -1.942  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.494   4.223  -0.807  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.316   1.733  -0.658  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.464   1.982  -2.154  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.823  -0.375  -1.718  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.926  -0.305  -0.216  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.888   0.350  -3.019  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.342  -2.439  -2.602  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.808  -1.358  -3.893  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.149  -2.957  -3.806  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.021  -2.866  -0.575  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.810  -0.177   0.642  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.641  -1.531   1.397  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.043  -1.027   1.935  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.993  -4.082   0.490  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.559  -3.866   1.316  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.894  -3.005   1.849  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.952  -2.482  -0.755  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.848   0.419   1.253  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.470  -0.051   2.265  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.345   1.367   1.169  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3   31    6   43                                             
CONECT    6    5    7                                                       
CONECT    7    9    8   29    6                                             
CONECT    8    7   44                                                       
CONECT    9    7   11   10   35                                             
CONECT   10    9   45                                                       
CONECT   11    9   12   46   47                                             
CONECT   12   13   11   28                                                  
CONECT   13   14   12   24                                                  
CONECT   14   13   15   48   49                                             
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   19   24   17   50                                             
CONECT   19   18   23   20                                                  
CONECT   20   21   19   51                                                  
CONECT   21   22   20   52                                                  
CONECT   22   23   21                                                       
CONECT   23   19   22   53                                                  
CONECT   24   18   25   26   13                                             
CONECT   25   24   54   55   56                                             
CONECT   26   24   27   57   58                                             
CONECT   27   28   26   59   60                                             
CONECT   28   29   27   12   61                                             
CONECT   29   28   30    7   31                                             
CONECT   30   29   62   63   64                                             
CONECT   31   32   65   29    5                                             
CONECT   32   31   35   33   34                                             
CONECT   33   32   66   67   68                                             
CONECT   34   32   69   70   71                                             
CONECT   35    9   32   36   72                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   73   74   75                                             
CONECT   39   37                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -2.0218   -6.4921   -3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -5.4856   -3.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -4.8419   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -5.1024   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -3.7739   -1.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2863   -3.1567   -2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.7432   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0278   -1.2861   -4.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.9909   -2.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3545   -1.1191   -2.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.5134   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.8702   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.9673   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.8305   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    3.1311    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    3.4661    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    3.1270    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.3571    1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6560    2.7566    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    4.0664    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    3.9260    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    2.6193    2.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.9160    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.4526   -0.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4448    3.9146   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.6113   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.1311   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -0.0557   -2.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3382   -1.5748   -2.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4688   -2.1192   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.5865   -1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0395   -2.1440    0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6696   -1.1646    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -3.3456    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.6179   -0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9238   -0.7165    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.5274    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3630    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.9931   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -6.0568   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -6.9211   -4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -7.2895   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -4.3606   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.2699   -4.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.0987   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.8903   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.0447   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.3532   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    3.7839   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.3204    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    4.9968    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    4.6190    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    0.8444    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    4.6354   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    4.0217   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    4.2226   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.7326   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.9821   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.3750   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.3052   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.3495   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -2.4387   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.3578   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.9565   -3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -2.8664   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -0.1771    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -1.5306    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.0266    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -4.0818    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -3.8657    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -3.0053    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -2.4817   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.4188    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.0507    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.3672    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 23  2  0
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 34 69  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

methyl (1S,2R,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadec-11-ene-5-carboxylate

Traditional Name

methyl (1S,2R,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadec-11-ene-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@]([H])(C(=O)OC([H])([H])[H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@]1([H])C(=C4C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O10/c1-14(30)37-24-25(2,3)21-20(23(32)35-6)39-29(34)27(21,5)17-7-9-26(4)18(16(17)12-28(24,29)33)11-19(31)38-22(26)15-8-10-36-13-15/h8,10,13,17,20-22,24,33-34H,7,9,11-12H2,1-6H3/t17-,20-,21-,22-,24-,26+,27+,28+,29-/m0/s1

InChI Key

LMNFWSHBFKDXBE-JLBNMCEGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Khaya senegalensis	JEOL database	Yuan, T., et al, Org. Lett. 11, 617 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.86	ALOGPS
logP	1.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.55	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.2 m³·mol⁻¹	ChemAxon
Polarizability	55.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102282544

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan, T., et al. (2009). Yuan, T., et al, Org. Lett. 11, 617 (2009). Org. Lett..

Showing NP-Card for khayalenoid B (NP0038479)

MOL for NP0038479 (khayalenoid B)

3D MOL for NP0038479 (khayalenoid B)

3D SDF for NP0038479 (khayalenoid B)

3D-SDF for NP0038479 (khayalenoid B)

PDB for NP0038479 (khayalenoid B)

3D PDB for NP0038479 (khayalenoid B)

SMILES for NP0038479 (khayalenoid B)

INCHI for NP0038479 (khayalenoid B)

Structure for NP0038479 (khayalenoid B)

3D Structure for NP0038479 (khayalenoid B)