NP-MRD: Showing NP-Card for 3,8,12-O-triacetylingol 7-benzoate (NP0034452)

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Record Information

Version

2.0

Created at

2021-06-20 18:10:41 UTC

Updated at

2021-06-30 00:04:50 UTC

NP-MRD ID

NP0034452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,8,12-O-triacetylingol 7-benzoate

Provided By

JEOL Database JEOL Logo

Description

CHEMBL553709 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3,8,12-O-triacetylingol 7-benzoate is found in Euphorbia royleana. 3,8,12-O-triacetylingol 7-benzoate was first documented in 2009 (Li, X. -L., et al.). Based on a literature review very few articles have been published on CHEMBL553709.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120103D          

 83 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -0.1284   -1.1610    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.3210    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.1901   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4517   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.9382   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -3.8693    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -6.1098    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -8.0249   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -7.6908   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -5.4497   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7568   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.2564   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -1.2219   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.2883   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.2741   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.2101   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 49  1  1
 15 13  1  0
  8  9  1  0
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 17 15  1  0
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 28 30  1  0
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 30  5  1  0
 13 14  1  0
  5  6  1  0
 41 42  1  1
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 22 23  1  0
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 15 16  2  0
 23 25  2  0
 17 18  1  0
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  2  3  2  0
 21 22  1  0
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 27 28  2  0
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  5  4  1  0
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 13 54  1  1
 27 68  1  0
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 36 74  1  0
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 38 76  1  0
 39 77  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
M  END


  Mrv1652306202120103D          

 83 87  0  0  0  0            999 V2000
   -0.0757   -0.5905   -5.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.0331   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.7670   -4.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -0.5291   -3.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.0958   -2.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8038   -0.3307   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5404    0.5463   -0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1613    1.8968    0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8577    2.3014   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    3.6489   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    3.9583   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    4.5000    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    1.9755    1.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6966    2.1236    2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    0.7777    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2807    2.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.9094    3.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0489    0.7833    4.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0997   -0.3424    4.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8934   -0.3073    5.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.1845    3.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9751    0.7924    3.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    0.3076    3.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    1.4418    3.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -0.8728    3.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    0.3372    2.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6681   -0.4196    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.2144   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    0.7438   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.8944   -1.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3391   -2.2517   -1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.1679   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -2.9662   -3.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -4.4972   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -4.6931   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -5.9618   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -7.0383   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -6.8512   -2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -5.5847   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    1.7579    2.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    0.4398   -1.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3137   -0.3686   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    1.6185   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8411    0.5194    5.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2294   -0.4546    6.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.1043    5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.6499    5.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.1573    2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.0423    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.0522    4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    2.0446    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.1610    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.3210    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.1901   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4517   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.9382   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -3.8693    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -6.1098    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -8.0249   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -7.6908   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -5.4497   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7568   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.2564   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -1.2219   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.2883   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.2741   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.2101   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 49  1  1  0  0  0
 15 13  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
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 30  5  1  0  0  0  0
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 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 17 40  1  6  0  0  0
 32 33  2  0  0  0  0
 26 40  1  6  0  0  0
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 21 26  1  0  0  0  0
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  5  4  1  0  0  0  0
 37 38  1  0  0  0  0
 26 17  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
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 13 54  1  1  0  0  0
 27 68  1  0  0  0  0
 18 58  1  0  0  0  0
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 19 60  1  6  0  0  0
 21 64  1  6  0  0  0
  8 50  1  6  0  0  0
 30 72  1  6  0  0  0
  5 47  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
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 11 51  1  0  0  0  0
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 42 78  1  0  0  0  0
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  1 44  1  0  0  0  0
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 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
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 39 77  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])\C(=C([H])\[C@@]23O[C@]2(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])([C@]1([H])OC(=O)C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-16-14-33-29(41-21(6)36)17(2)15-32(33,43-33)28(37)18(3)26(39-19(4)34)23-24(31(23,7)8)27(40-20(5)35)25(16)42-30(38)22-12-10-9-11-13-22/h9-14,17-18,23-27,29H,15H2,1-8H3/b16-14+/t17-,18+,23-,24+,25+,26+,27-,29-,32-,33-/m0/s1

> <INCHI_KEY>
LPVJWXJBZPCDLM-VGVAQDAQSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.24141727897148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.338134623666666

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756210585637525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.351948979117115

> <JCHEM_POLAR_SURFACE_AREA>
134.8

> <JCHEM_REFRACTIVITY>
151.4772

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -0.0757   -0.5905   -5.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.0331   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.7670   -4.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -0.5291   -3.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.0958   -2.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8038   -0.3307   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5404    0.5463   -0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1613    1.8968    0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8577    2.3014   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    3.6489   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    3.9583   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    4.5000    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5853   -4.6931   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -5.9618   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -7.0383   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -6.8512   -2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0558    0.4398   -1.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3137   -0.3686   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    1.6185   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.2366   -6.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.2497   -6.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -1.6823   -5.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    0.9710   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -1.4025   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8692    3.4740   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    2.8655    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.2821    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    3.0431    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    2.1720    3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    1.7295    4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.5194    5.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.2996    4.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.4546    6.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.1043    5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.6499    5.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.1573    2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.0423    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.0522    4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    2.0446    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.1610    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.3210    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.1901   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4517   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.9382   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -3.8693    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -6.1098    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -8.0249   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -7.6908   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -5.4497   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7568   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.2564   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -1.2219   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.2883   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.2741   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.2101   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 49  1  1
 15 13  1  0
  8  9  1  0
 13  8  1  0
  7 41  1  0
  6 41  1  0
 17 15  1  0
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 30  5  1  0
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 41 42  1  1
  6  7  1  0
 41 43  1  0
 26 27  1  0
 22 23  1  0
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 15 16  2  0
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 18 19  1  0
  2  3  2  0
 21 22  1  0
 28 29  1  0
 19 21  1  0
 31 32  1  0
 17 40  1  6
 32 33  2  0
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 36 37  2  0
  5  4  1  0
 37 38  1  0
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 13 54  1  1
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 18 59  1  0
 19 60  1  6
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 11 52  1  0
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  1 44  1  0
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 35 73  1  0
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 24 65  1  0
 24 66  1  0
 24 67  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      -0.076  -0.591  -5.718  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.210  -0.033  -4.358  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.101   0.767  -4.108  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.677  -0.529  -3.454  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.478  -0.096  -2.088  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.804  -0.331  -1.385  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.540   0.546  -0.359  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.161   1.897   0.228  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.858   2.301  -0.220  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.653   3.649  -0.263  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.717   3.958  -0.777  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.463   4.500   0.077  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.245   1.976   1.777  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.697   2.124   2.248  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.624   0.778   2.477  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.222  -0.281   2.658  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.248   0.909   3.014  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.049   0.783   4.482  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.100  -0.342   4.553  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.893  -0.307   5.848  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.932  -0.185   3.254  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.975   0.792   3.405  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.233   0.308   3.572  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.207   1.442   3.665  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.539  -0.873   3.648  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.920   0.337   2.245  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.668  -0.420   1.012  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.230  -0.214  -0.195  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.368   0.744  -0.426  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.720  -0.894  -1.456  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.339  -2.252  -1.135  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.475  -3.168  -2.123  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.925  -2.966  -3.239  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.011  -4.497  -1.662  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.585  -4.693  -0.398  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.030  -5.962  -0.019  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.906  -7.038  -0.896  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.337  -6.851  -2.155  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.108  -5.585  -2.539  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.660   1.758   2.311  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.056   0.440  -1.797  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.314  -0.369  -2.022  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.949   1.619  -2.737  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.684  -0.237  -6.421  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.056  -0.250  -6.059  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.037  -1.682  -5.690  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.240   0.971  -2.103  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.949  -1.403  -1.256  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.142  -0.008   0.361  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.897   2.608  -0.172  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.814   5.039  -0.920  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.467   3.632  -0.053  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.869   3.474  -1.745  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.713   2.865   2.134  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.320   1.282   1.929  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.140   3.043   1.852  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.746   2.172   3.342  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.441   1.730   4.873  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.841   0.519   5.063  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.563  -1.300   4.489  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.229  -0.455   6.707  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.643  -1.104   5.864  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.406   0.650   5.988  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.327  -1.157   2.937  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.220   1.042   3.768  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.980   2.052   4.543  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.162   2.045   2.755  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.128  -1.161   1.083  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.633   1.321   0.464  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.261   0.190  -0.734  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.119   1.452  -1.220  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.559  -0.938  -2.162  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.695  -3.869   0.303  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.475  -6.110   0.963  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.253  -8.025  -0.598  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.240  -7.691  -2.839  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.550  -5.450  -3.524  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.338  -0.757  -3.045  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.199   0.256  -1.867  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.382  -1.222  -1.338  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.805   2.288  -2.597  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.956   1.274  -3.776  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.042   2.210  -2.592  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   30    6    4   47                                             
CONECT    6   41    5    7   48                                             
CONECT    7   49   41    8    6                                             
CONECT    8    9   13    7   50                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   51   52   53                                             
CONECT   12   10                                                            
CONECT   13   15    8   14   54                                             
CONECT   14   13   55   56   57                                             
CONECT   15   13   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   40   26                                             
CONECT   18   17   19   58   59                                             
CONECT   19   20   18   21   60                                             
CONECT   20   19   61   62   63                                             
CONECT   21   22   19   26   64                                             
CONECT   22   23   21                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   65   66   67                                             
CONECT   25   23                                                            
CONECT   26   27   40   21   17                                             
CONECT   27   26   28   68                                                  
CONECT   28   30   29   27                                                  
CONECT   29   28   69   70   71                                             
CONECT   30   28    5   31   72                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   37   74                                                  
CONECT   37   36   38   75                                                  
CONECT   38   37   39   76                                                  
CONECT   39   38   34   77                                                  
CONECT   40   17   26                                                       
CONECT   41    7    6   42   43                                             
CONECT   42   41   78   79   80                                             
CONECT   43   41   81   82   83                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   -0.0757   -0.5905   -5.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.0331   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.7670   -4.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8038   -0.3307   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5404    0.5463   -0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1613    1.8968    0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7173    3.9583   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2451    1.9755    1.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5629   -1.2996    4.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.4546    6.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.1043    5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.6499    5.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.1573    2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.0423    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.0522    4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    2.0446    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.1610    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2612    0.1901   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4517   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.9382   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -3.8693    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -6.1098    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -8.0249   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3377   -0.7568   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3822   -1.2219   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.2883   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.2741   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.2101   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 49  1  1
 15 13  1  0
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 24 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

Traditional Name

(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])\C(=C([H])\[C@@]23O[C@]2(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])([C@]1([H])OC(=O)C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H40O10/c1-16-14-33-29(41-21(6)36)17(2)15-32(33,43-33)28(37)18(3)26(39-19(4)34)23-24(31(23,7)8)27(40-20(5)35)25(16)42-30(38)22-12-10-9-11-13-22/h9-14,17-18,23-27,29H,15H2,1-8H3/b16-14+/t17-,18+,23-,24+,25+,26+,27-,29-,32-,33-/m0/s1

InChI Key

LPVJWXJBZPCDLM-VGVAQDAQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Euphorbia royleana	JEOL database	Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Ingol
Diterpenoid
Lathyrane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Oxirane
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.36	ALOGPS
logP	4.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.48 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24618861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, X. -L., et al. (2009). Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009). J. Nat. Prod..

Showing NP-Card for 3,8,12-O-triacetylingol 7-benzoate (NP0034452)

MOL for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

3D MOL for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

3D SDF for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

3D-SDF for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

PDB for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

3D PDB for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

SMILES for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

INCHI for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

Structure for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)

3D Structure for NP0034452 (3,8,12-O-triacetylingol 7-benzoate)