NP-MRD: Showing NP-Card for (24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid (NP0015346)

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Record Information

Version

2.0

Created at

2021-01-06 00:31:47 UTC

Updated at

2021-07-15 17:19:42 UTC

NP-MRD ID

NP0015346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid

Provided By

NPAtlas

Description

(24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid is found in Russula lepida. (24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid was first documented in 2016 (PMID: 27066716). Based on a literature review very few articles have been published on (24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 83 85  0  0  0  0            999 V2000
   -5.2058    2.6501   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    1.3757   -2.4181   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.0376   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.6443   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.1837    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.5156    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.7386    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.8771    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.6123    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -2.7488   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -2.3380    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.2505    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -2.4267    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -1.8212   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -1.0565    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.3248    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -3.2731    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -2.1441    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -1.9044   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31  6  1  0
 29  9  1  0
 25 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  6
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END


  Mrv1652307042107103D          

 83 85  0  0  0  0            999 V2000
   -5.2058    2.6501   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    1.7214    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.9718    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    1.2704    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    3.1221    2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7060   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.5269   -1.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999    0.9081   -1.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -0.1739   -1.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0609    0.4106   -1.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1078    1.8936   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.2597   -2.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824    0.6677   -2.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1751    0.4552   -0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5436    0.1060   -0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0975   -1.1560   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.0102    1.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1972   -0.3225    1.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1867    0.6435    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    0.3736    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -1.0212    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    1.4316    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    1.1428   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    2.7404    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.3371   -0.2768 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1959   -1.6623   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.4789    1.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9721   -0.1653    1.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9323   -0.6760    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9027   -2.1927    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.3534    0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3148   -1.5402    0.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7104   -1.1940    0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6526   -2.3815    0.6835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7436   -2.6958   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    3.0984   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    3.4711   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562    2.1621   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092    3.9453    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    1.2725   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.4907   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.0124   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.8716   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.0193   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    2.3356   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    2.4350   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    2.2434   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -0.6725   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    1.0420   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.7020   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.0319   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    1.4292    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.9006   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.1010   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.1853   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -2.0863   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.8838    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    0.9197    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.3543    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.3466    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.7238    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535   -1.3032   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398   -1.7502    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028   -1.0732    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    3.2236    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -2.4181   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.0376   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.6443   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.1837    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.5156    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.7386    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.8771    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.6123    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -2.7488   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -2.3380    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.2505    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -2.4267    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -1.8212   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -1.0565    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.3248    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -3.2731    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -2.1441    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -1.9044   -1.2483 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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31  6  1  0  0  0  0
 29  9  1  0  0  0  0
 25 10  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  1  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])\C(=C(\C(=O)O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-19(9-7-10-20(2)26(32)33)23-14-15-30(6)25-13-12-22(21(3)27(34)35)24(11-8-18-31)28(25,4)16-17-29(23,30)5/h10,19,23-25,31H,7-9,11-18H2,1-6H3,(H,32,33)(H,34,35)/b20-10+,22-21-/t19-,23-,24-,25-,28+,29-,30+/m1/s1

> <INCHI_KEY>
ATZQJRLRJKPHQB-ZECBZNPZSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.314387734654474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.492437616999998

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.148735912306894

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.535499645233055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871730431951091

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
140.32039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
   -5.2058    2.6501   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    1.7214    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.9718    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    1.2704    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    3.1221    2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7060   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.5269   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    0.9081   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -0.1739   -1.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0609    0.4106   -1.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1078    1.8936   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.2597   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.6677   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0975   -1.1560   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.0102    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.3225    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1959   -1.6623   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.4789    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -0.1653    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -0.6760    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9027   -2.1927    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.3534    0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3148   -1.5402    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -1.1940    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -2.3815    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -2.6958   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    3.0984   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    3.4711   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562    2.1621   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092    3.9453    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    1.2725   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.4907   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.0124   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.8716   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.0193   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    2.3356   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    2.4350   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    2.2434   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -0.6725   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    1.0420   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.7020   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.0319   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    1.4292    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.9006   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.1010   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.1853   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -2.0863   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.8838    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    0.9197    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.3543    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.3466    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.7238    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535   -1.3032   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398   -1.7502    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028   -1.0732    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    3.2236    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -2.4181   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.0376   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.6443   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.1837    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.5156    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.7386    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.8771    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.6123    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -2.7488   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -2.3380    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.2505    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -2.4267    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -1.8212   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -1.0565    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.3248    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -3.2731    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -2.1441    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -1.9044   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31  6  1  0
 29  9  1  0
 25 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
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 14 52  1  1
 15 53  1  6
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 16 55  1  0
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 18 59  1  0
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 21 62  1  0
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 24 65  1  0
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 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.206   2.650  -0.743  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.676   1.721   0.321  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.907   1.972   1.720  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.493   1.270   2.659  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.676   3.122   2.033  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.996   0.706  -0.102  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.784   0.527  -1.601  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.300   0.908  -1.696  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.438  -0.174  -1.020  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.061   0.411  -1.101  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.108   1.894  -0.984  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.649   0.260  -2.427  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.082   0.668  -2.013  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.175   0.455  -0.533  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.544   0.106  -0.106  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.098  -1.156  -0.742  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.775  -0.010   1.349  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.197  -0.323   1.740  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.187   0.644   1.332  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.344   0.374   0.787  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.778  -1.021   0.525  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.277   1.432   0.403  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.366   1.143  -0.112  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.922   2.740   0.624  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.978  -0.337  -0.277  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.196  -1.662  -1.018  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.444  -0.479   1.077  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.972  -0.165   1.348  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.932  -0.676   0.253  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.903  -2.193   0.480  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.363  -0.353   0.653  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.315  -1.540   0.424  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.710  -1.194   0.930  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.653  -2.381   0.684  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.744  -2.696  -0.657  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.353   3.098  -1.288  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.721   3.471  -0.204  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.956   2.162  -1.364  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.109   3.945   2.249  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.321   1.272  -2.181  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.849  -0.491  -1.934  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.039   1.012  -2.744  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.279   1.872  -1.115  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.474  -1.019  -1.773  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.572   2.336  -0.121  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.855   2.435  -1.137  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.583   2.243  -1.971  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.579  -0.673  -2.935  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.331   1.042  -3.180  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.310   1.702  -2.334  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.720   0.032  -2.631  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.975   1.429   0.043  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.234   0.901  -0.466  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.153  -1.101  -1.854  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.197  -1.185  -0.469  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.715  -2.086  -0.330  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.200  -0.884   1.806  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.539   0.920   1.919  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.253  -0.354   2.889  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.502  -1.347   1.458  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.988   1.724   1.476  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.553  -1.303  -0.523  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.440  -1.750   1.280  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.903  -1.073   0.581  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.170   3.224   0.163  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.376  -2.418  -0.198  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.239  -2.038  -1.468  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.906  -1.644  -1.812  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.053   0.184   1.764  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.653  -1.516   1.478  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.304  -0.739   2.269  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.204   0.877   1.638  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.882  -2.612   0.557  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.514  -2.749  -0.218  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.193  -2.338   1.574  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.330  -0.251   1.751  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.059  -2.427   1.035  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.420  -1.821  -0.629  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.736  -1.056   2.033  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.162  -0.325   0.477  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.318  -3.273   1.248  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.670  -2.144   1.052  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.572  -1.904  -1.248  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3   39                                                       
CONECT    6    2    7   31                                                  
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   42   43                                             
CONECT    9    8   10   29   44                                             
CONECT   10    9   11   12   25                                             
CONECT   11   10   45   46   47                                             
CONECT   12   10   13   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   25   52                                             
CONECT   15   14   16   17   53                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   61                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   62   63   64                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   65                                                       
CONECT   25   14   26   27   10                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   28   69   70                                             
CONECT   28   27   29   71   72                                             
CONECT   29   28   30   31    9                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   32    6   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   35   81   82                                             
CONECT   35   34   83                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
   -5.2058    2.6501   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    1.7214    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.9718    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    1.2704    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    3.1221    2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7060   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.5269   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    0.9081   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -0.1739   -1.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0609    0.4106   -1.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1078    1.8936   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.2597   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.6677   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.4552   -0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5436    0.1060   -0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0975   -1.1560   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.0102    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.3225    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    0.6435    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    0.3736    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1969   -1.1853   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -2.0863   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.8838    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2532   -0.3543    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.3466    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.7238    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535   -1.3032   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398   -1.7502    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028   -1.0732    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    3.2236    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -2.4181   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.0376   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.6443   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.1837    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.5156    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.7386    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.8771    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.6123    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -2.7488   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -2.3380    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.2505    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -2.4267    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3182   -3.2731    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -2.1441    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -1.9044   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 35 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(24E)-3,4-Seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioate	Generator
(2E,6R)-6-[(3R,3AR,5as,6S,7Z,9ar,9BS)-7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC\C([C@@H](CCCO)[C@]3(C)CC[C@]12C)=C(/C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-19(9-7-10-20(2)26(32)33)23-14-15-30(6)25-13-12-22(21(3)27(34)35)24(11-8-18-31)28(25,4)16-17-29(23,30)5/h10,19,23-25,31H,7-9,11-18H2,1-6H3,(H,32,33)(H,34,35)/b20-10+,22-21-/t19-,23-,24-,25-,28+,29-,30+/m1/s1

InChI Key

ATZQJRLRJKPHQB-ZECBZNPZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Russula lepida	NPAtlas	27066716

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	6.17	ALOGPS
logP	6.49	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.32 m³·mol⁻¹	ChemAxon
Polarizability	57.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023520

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee JS, Maarisit W, Abdjul DB, Yamazaki H, Takahashi O, Kirikoshi R, Kanno S, Namikoshi M: Structures and biological activities of triterpenes and sesquiterpenes obtained from Russula lepida. Phytochemistry. 2016 Jul;127:63-8. doi: 10.1016/j.phytochem.2016.03.014. Epub 2016 Apr 8. [PubMed:27066716 ]

Showing NP-Card for (24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid (NP0015346)

MOL for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

3D MOL for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

3D SDF for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

3D-SDF for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

PDB for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

3D PDB for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

SMILES for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

INCHI for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

Structure for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)

3D Structure for NP0015346 ((24E)-3,4-seco-cucurbita-4,24-diene-3-hydroxy-26,29-dioic acid)