NP-MRD: Showing NP-Card for munronoid G (NP0041053)

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Record Information

Version

2.0

Created at

2021-06-20 23:04:00 UTC

Updated at

2021-06-30 00:15:20 UTC

NP-MRD ID

NP0041053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

munronoid G

Provided By

JEOL Database JEOL Logo

Description

Munronoid G belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. munronoid G is found in Munronia pinnata and Munronia unifoliolata Oliv. munronoid G was first documented in 2012 (Ge, Y.-H., et al.). Based on a literature review very few articles have been published on Munronoid G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101043D          

 76 80  0  0  0  0            999 V2000
   -6.1563   -1.1550   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.6209   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -2.7435   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.6140   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.9200   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1802   -1.6995   -1.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7492   -1.4864   -0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7701   -1.1305    0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2253   -2.2868    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.7347    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.3300    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.7596    0.6791 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7137   -2.7540   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0218    1.3938   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.0897   -5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0652   -4.1570    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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   -5.1907   -1.6209   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6199    1.6309    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    0.1315    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    3.9064    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8082    0.5213    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3373   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.0697   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.7284   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 36  2  0
 14 15  1  1
 14 17  1  0
 14 16  1  0
 36 35  1  0
 35 34  1  0
 34 33  2  0
 33 32  1  0
  8  7  1  0
  7  6  1  0
 13 14  1  0
 21 20  1  0
  6  5  1  0
  8 10  1  0
  7 26  1  0
 13 12  1  0
 12 10  1  0
  8 28  1  0
 10 11  2  0
 28 29  2  0
 37  5  1  0
 37 28  1  0
 26 13  1  0
 26 27  1  6
 17 18  1  0
  8  9  1  1
 20 18  1  0
  5  4  1  0
 29 30  1  0
 21 22  1  0
 30 31  1  0
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 31 37  1  0
 22 23  1  0
 26 21  1  0
 23 24  1  0
 31 32  1  0
 23 25  2  0
 18 19  2  0
  2  1  1  0
 37 38  1  6
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 13 51  1  6
 21 60  1  6
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 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
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  6 43  1  0
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  5 42  1  1
 30 68  1  0
 30 69  1  0
 31 70  1  1
 38 74  1  0
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 38 76  1  0
 36 73  1  0
 34 72  1  0
 33 71  1  0
  7 45  1  6
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 29 67  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
  9 46  1  0
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  9 48  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END


  Mrv1652306212101043D          

 76 80  0  0  0  0            999 V2000
   -6.1563   -1.1550   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.6209   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -2.7435   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.6140   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.9200   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1802   -1.6995   -1.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7492   -1.4864   -0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7701   -1.1305    0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2253   -2.2868    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.7347    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.3300    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.7596    0.6791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7845   -2.1232   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0388   -3.0638   -1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2572   -4.1415   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -2.2370   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.8325   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.1379   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -2.3821   -3.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -3.3919   -3.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3034   -2.4789   -2.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5596   -1.1079   -3.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.6656   -4.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.7511   -4.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -1.3215   -5.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.5562   -1.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0058   -3.9978   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0293    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.7575    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.6443    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9132    0.9754    0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9835    1.8481    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    3.2325   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    3.5669   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    2.4891   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    1.4579   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.3804   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3601    1.4314   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.8501   -4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.9762   -3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -0.3262   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -1.5624    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.4261   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -2.7592   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.5526   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.7796    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -3.0547    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.9341    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -1.3336    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -2.6324    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.1783   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -4.7644    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -4.8283   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -3.7165    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.3958   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.8528   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.8250   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -4.4512   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -3.1947   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.7540   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.8130   -4.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.3938   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.0897   -5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.7328   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -4.1570    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -4.2777   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.6880    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    2.6745    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.6309    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    0.1315    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    3.9064    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    4.4806   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.5213    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3373   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.0697   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.7284   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 36  2  0  0  0  0
 14 15  1  1  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  2  0  0  0  0
 33 32  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 13 14  1  0  0  0  0
 21 20  1  0  0  0  0
  6  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7 26  1  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  2  0  0  0  0
 28 29  2  0  0  0  0
 37  5  1  0  0  0  0
 37 28  1  0  0  0  0
 26 13  1  0  0  0  0
 26 27  1  6  0  0  0
 17 18  1  0  0  0  0
  8  9  1  1  0  0  0
 20 18  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
  4  2  1  0  0  0  0
 31 37  1  0  0  0  0
 22 23  1  0  0  0  0
 26 21  1  0  0  0  0
 23 24  1  0  0  0  0
 31 32  1  0  0  0  0
 23 25  2  0  0  0  0
 18 19  2  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  6  0  0  0
  2  3  2  0  0  0  0
 13 51  1  6  0  0  0
 21 60  1  6  0  0  0
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 15 52  1  0  0  0  0
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 16 57  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 42  1  1  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  1  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 36 73  1  0  0  0  0
 34 72  1  0  0  0  0
 33 71  1  0  0  0  0
  7 45  1  6  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 29 67  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]2(C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-16(31)36-24-13-22-29(6,20-9-8-19(28(20,24)5)18-10-11-35-15-18)23(33)12-21-27(3,4)38-26(34)14-25(30(21,22)7)37-17(2)32/h9-11,15,19,21-22,24-25H,8,12-14H2,1-7H3/t19-,21-,22-,24-,25-,28-,29-,30-/m0/s1

> <INCHI_KEY>
WDZWZRFKFGLHNZ-JAFNOTQXSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.626

> <EXACT_MASS>
526.256668184

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.64818162800415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,8R,11R,15R,16S,17S)-3-(acetyloxy)-15-(furan-3-yl)-2,7,7,11,16-pentamethyl-5,10-dioxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-17-yl acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.332457507000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.856584611689225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877545312262684

> <JCHEM_POLAR_SURFACE_AREA>
109.11000000000003

> <JCHEM_REFRACTIVITY>
136.6856

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,8R,11R,15R,16S,17S)-3-(acetyloxy)-15-(furan-3-yl)-2,7,7,11,16-pentamethyl-5,10-dioxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -6.1563   -1.1550   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.6209   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -2.7435   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.6140   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.9200   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1802   -1.6995   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.4864   -0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7701   -1.1305    0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2253   -2.2868    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.7347    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.3300    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.7596    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.1232   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0388   -3.0638   -1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2572   -4.1415   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -2.2370   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.8325   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.1379   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -2.3821   -3.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -3.3919   -3.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.4789   -2.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5596   -1.1079   -3.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.6656   -4.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.7511   -4.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -1.3215   -5.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.5562   -1.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0058   -3.9978   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0293    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.7575    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.6443    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    0.9754    0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9835    1.8481    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    3.2325   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    3.5669   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    2.4891   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    1.4579   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.3804   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3601    1.4314   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.8501   -4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.9762   -3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -0.3262   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -1.5624    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.4261   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -2.7592   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.5526   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.7796    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -3.0547    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.9341    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -1.3336    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -2.6324    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.1783   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -4.7644    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -4.8283   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -3.7165    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.3958   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.8528   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.8250   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -4.4512   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -3.1947   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.7540   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.8130   -4.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.3938   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.0897   -5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.7328   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -4.1570    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -4.2777   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.6880    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    2.6745    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.6309    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    0.1315    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    3.9064    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    4.4806   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.5213    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3373   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.0697   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.7284   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 36  2  0
 14 15  1  1
 14 17  1  0
 14 16  1  0
 36 35  1  0
 35 34  1  0
 34 33  2  0
 33 32  1  0
  8  7  1  0
  7  6  1  0
 13 14  1  0
 21 20  1  0
  6  5  1  0
  8 10  1  0
  7 26  1  0
 13 12  1  0
 12 10  1  0
  8 28  1  0
 10 11  2  0
 28 29  2  0
 37  5  1  0
 37 28  1  0
 26 13  1  0
 26 27  1  6
 17 18  1  0
  8  9  1  1
 20 18  1  0
  5  4  1  0
 29 30  1  0
 21 22  1  0
 30 31  1  0
  4  2  1  0
 31 37  1  0
 22 23  1  0
 26 21  1  0
 23 24  1  0
 31 32  1  0
 23 25  2  0
 18 19  2  0
  2  1  1  0
 37 38  1  6
  2  3  2  0
 13 51  1  6
 21 60  1  6
 20 58  1  0
 20 59  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
  6 43  1  0
  6 44  1  0
  5 42  1  1
 30 68  1  0
 30 69  1  0
 31 70  1  1
 38 74  1  0
 38 75  1  0
 38 76  1  0
 36 73  1  0
 34 72  1  0
 33 71  1  0
  7 45  1  6
 12 49  1  0
 12 50  1  0
 29 67  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.156  -1.155  -3.120  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.191  -1.621  -2.074  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.180  -2.744  -1.590  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.336  -0.614  -1.748  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.327  -0.920  -0.763  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.180  -1.700  -1.445  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.749  -1.486  -0.863  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.131   0.658  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.225  -2.287   1.570  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.680  -0.735   0.999  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.008   0.330   1.523  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.738  -1.760   0.679  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.785  -2.123  -0.818  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.039  -3.064  -1.084  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.257  -4.141  -0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.342  -2.237  -1.145  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.896  -3.833  -2.290  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.632  -3.138  -3.417  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.403  -2.382  -3.983  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.218  -3.392  -3.807  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.303  -2.479  -2.995  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.560  -1.108  -3.393  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.049  -0.666  -4.528  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.349   0.751  -4.804  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.815  -1.321  -5.218  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.351  -2.556  -1.394  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.006  -3.998  -0.981  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.742   0.029   0.905  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.878   0.758   2.029  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.081   1.644   1.990  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.913   0.975   0.882  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.984   1.848   0.298  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.931   3.232  -0.040  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.169   3.567  -0.535  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.991   2.489  -0.518  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.274   1.458  -0.007  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.842   0.380  -0.094  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.360   1.431  -1.120  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.612  -0.850  -4.017  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.829  -1.976  -3.383  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.753  -0.326  -2.732  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.772  -1.562   0.010  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.176  -1.426  -2.507  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.451  -2.759  -1.420  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.400  -0.553  -1.324  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.126  -2.780   1.189  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.466  -3.055   1.714  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.454  -1.934   2.583  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.699  -1.334   0.992  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.566  -2.632   1.313  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.004  -1.178  -1.337  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.370  -4.764   0.141  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.059  -4.828  -0.301  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.540  -3.716   0.968  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.256  -1.396  -1.840  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.177  -2.853  -1.500  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.612  -1.825  -0.168  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.978  -4.451  -3.669  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.136  -3.195  -4.881  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.714  -2.754  -3.299  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.432   0.813  -4.934  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.022   1.394  -3.982  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.133   1.090  -5.726  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.661  -4.733  -1.440  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.065  -4.157   0.093  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.016  -4.278  -1.292  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.236   0.688   2.898  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.786   2.675   1.768  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.620   1.631   2.943  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.437   0.132   1.364  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.091   3.906   0.057  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.602   4.481  -0.917  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.808   0.521   0.077  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.989   2.337  -0.627  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.550   1.070  -1.756  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.166   1.728  -1.799  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   37    4   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8    6   26   45                                             
CONECT    8    7   10   28    9                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   12   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10   49   50                                             
CONECT   13   14   12   26   51                                             
CONECT   14   15   17   16   13                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   55   56   57                                             
CONECT   17   14   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18   58   59                                             
CONECT   21   20   22   26   60                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   61   62   63                                             
CONECT   25   23                                                            
CONECT   26    7   13   27   21                                             
CONECT   27   26   64   65   66                                             
CONECT   28    8   29   37                                                  
CONECT   29   28   30   67                                                  
CONECT   30   29   31   68   69                                             
CONECT   31   30   37   32   70                                             
CONECT   32   36   33   31                                                  
CONECT   33   34   32   71                                                  
CONECT   34   35   33   72                                                  
CONECT   35   36   34                                                       
CONECT   36   32   35   73                                                  
CONECT   37    5   28   31   38                                             
CONECT   38   37   74   75   76                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -6.1563   -1.1550   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.6209   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -2.7435   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.6140   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.9200   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1802   -1.6995   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.4864   -0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7701   -1.1305    0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2253   -2.2868    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.7347    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.3300    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.7596    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.1232   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0388   -3.0638   -1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2572   -4.1415   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -2.2370   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.8325   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.1379   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -2.3821   -3.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -3.3919   -3.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.4789   -2.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5596   -1.1079   -3.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.6656   -4.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.7511   -4.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -1.3215   -5.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.5562   -1.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0058   -3.9978   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0293    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.7575    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.6443    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    0.9754    0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1689    3.5669   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    2.4891   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    1.4579   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.3804   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3601    1.4314   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4507   -2.7592   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.5526   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.7796    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -3.0547    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.9341    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -1.3336    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -2.6324    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.1783   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -4.7644    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -4.8283   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -3.7165    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.3958   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.8528   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.8250   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -4.4512   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -3.1947   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.7540   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.8130   -4.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.3938   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.0897   -5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.7328   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -4.1570    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -4.2777   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.6880    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    2.6745    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.6309    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    0.1315    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    3.9064    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    4.4806   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.5213    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3373   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.0697   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.7284   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 36  2  0
 14 15  1  1
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₈

Average Mass

526.6260 Da

Monoisotopic Mass

526.25667 Da

IUPAC Name

(1R,2R,3S,8R,11R,15R,16S,17S)-3-(acetyloxy)-15-(furan-3-yl)-2,7,7,11,16-pentamethyl-5,10-dioxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-17-yl acetate

Traditional Name

(1R,2R,3S,8R,11R,15R,16S,17S)-3-(acetyloxy)-15-(furan-3-yl)-2,7,7,11,16-pentamethyl-5,10-dioxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-17-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]2(C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O8/c1-16(31)36-24-13-22-29(6,20-9-8-19(28(20,24)5)18-10-11-35-15-18)23(33)12-21-27(3,4)38-26(34)14-25(30(21,22)7)37-17(2)32/h9-11,15,19,21-22,24-25H,8,12-14H2,1-7H3/t19-,21-,22-,24-,25-,28-,29-,30-/m0/s1

InChI Key

WDZWZRFKFGLHNZ-JAFNOTQXSA-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
Munronia pinnata	LOTUS Database	35616633
Munronia unifoliolata Oliv	JEOL database	Ge, Y.-H., et al, Tetrahedron 68, 566 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Tricarboxylic acid or derivatives
Caprolactone
Oxepane
Furan
Heteroaromatic compound
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	4.3	ALOGPS
logP	3.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	17.86	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.69 m³·mol⁻¹	ChemAxon
Polarizability	55.65 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	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

59006842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56969766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ge, Y.-H., et al. (2012). Ge, Y.-H., et al, Tetrahedron 68, 566 (2012). Tetrahedron.

Showing NP-Card for munronoid G (NP0041053)

MOL for NP0041053 (munronoid G)

3D MOL for NP0041053 (munronoid G)

3D SDF for NP0041053 (munronoid G)

3D-SDF for NP0041053 (munronoid G)

PDB for NP0041053 (munronoid G)

3D PDB for NP0041053 (munronoid G)

SMILES for NP0041053 (munronoid G)

INCHI for NP0041053 (munronoid G)

Structure for NP0041053 (munronoid G)

3D Structure for NP0041053 (munronoid G)