NP-MRD: Showing NP-Card for triptersinine I (NP0043139)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:49 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine I

Provided By

JEOL Database JEOL Logo

Description

Triptersinin I belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). triptersinine I is found in Tripterygium wilfordii. It was first documented in 2002 (PMID: 33651529). Based on a literature review a significant number of articles have been published on Triptersinin I (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 76 80  0  0  0  0            999 V2000
   -2.1881    1.3821   -5.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.4527   -3.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8136    0.5998   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.4885   -1.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9141    0.1685   -0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0034    1.4515   -0.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    2.6565   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    3.7679    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.7966    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    4.9129   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    5.0411   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    6.3361   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    7.0176    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8619   -2.5578   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -3.7878   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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   -3.2054    2.5383    5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  6 34  1  0
 24 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 14 15  1  0
 16 17  1  0
 22 23  1  0
 15 11  2  0
 29 31  1  6
 36 37  2  0
 34 35  1  0
 16 21  1  0
  6  5  1  6
 36 38  1  0
 21 26  1  0
 39 40  2  0
 24 25  1  1
 26 25  1  0
 11 12  1  0
 26 27  1  1
 40 41  1  0
  5  4  1  0
 26 28  1  0
 16  7  1  0
 29 30  1  0
 21 22  1  0
  4  2  1  0
 22 24  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 24  1  0
 35 36  1  0
 41 42  1  0
  7  8  1  0
 42 38  2  0
  8  9  1  0
 38 39  1  0
  9 10  2  0
  9 11  1  0
 17 18  1  0
 18 19  1  0
 12 13  2  0
 18 20  2  0
 39 74  1  0
 40 75  1  0
 42 76  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 23 58  1  0
 16 52  1  1
 21 56  1  6
 22 57  1  6
  7 48  1  1
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 31 68  1  0
  5 46  1  0
  5 47  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
M  END


  Mrv1652306212102373D          

 76 80  0  0  0  0            999 V2000
   -2.1881    1.3821   -5.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.4527   -3.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    2.1479   -3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.5998   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.4885   -1.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9141    0.1685   -0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0034    1.4515   -0.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    2.6565   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    3.7679    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.7966    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    4.9129   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    5.0411   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    6.3361   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    7.0176    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    6.1534    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.5372   -1.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6967    2.1197   -2.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.8225   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4081   -4.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.9428   -3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.1710   -1.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7672   -0.7628   -2.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3768   -1.8829   -3.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.0545   -1.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0739   -1.1450   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.5750   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9810    0.2950    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.7257   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -2.4356   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -2.7123   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.4610   -1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -2.6583    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2270   -1.4898    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4725   -0.1518    0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3626    0.9072    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    1.1607    2.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.5156    3.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    2.3002    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    3.1286    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    4.0795    2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    3.8902    4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    2.8139    4.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.6195   -5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.1399   -5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.3571   -5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.2868   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.3961   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.4207    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    4.2807   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    6.8991   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    6.5563    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    2.2253   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    4.2074   -5.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.6338   -5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    3.8454   -4.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.2909   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -0.3068   -3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.7076   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.3123    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    0.7700    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.0751    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -1.3649   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -2.1781    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -2.5578   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -3.7878   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -2.2189   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.4228   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.3217   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -3.5765    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -2.8463    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -1.6823    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -1.4373    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2023    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    3.0433    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141    4.9143    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    2.5383    5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  6 34  1  0  0  0  0
 24 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 15 11  2  0  0  0  0
 29 31  1  6  0  0  0
 36 37  2  0  0  0  0
 34 35  1  0  0  0  0
 16 21  1  0  0  0  0
  6  5  1  6  0  0  0
 36 38  1  0  0  0  0
 21 26  1  0  0  0  0
 39 40  2  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  1  0  0  0
 40 41  1  0  0  0  0
  5  4  1  0  0  0  0
 26 28  1  0  0  0  0
 16  7  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
 22 24  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
  6 24  1  0  0  0  0
 35 36  1  0  0  0  0
 41 42  1  0  0  0  0
  7  8  1  0  0  0  0
 42 38  2  0  0  0  0
  8  9  1  0  0  0  0
 38 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  2  0  0  0  0
 18 20  2  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 42 76  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 23 58  1  0  0  0  0
 16 52  1  1  0  0  0
 21 56  1  6  0  0  0
 22 57  1  6  0  0  0
  7 48  1  1  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  1  0  0  0
 31 68  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])OC([H])=C4[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O13/c1-15(30)38-14-28-19(40-24(33)17-7-10-36-12-17)6-9-27(5,35)29(28)22(32)20(26(3,4)42-29)21(39-16(2)31)23(28)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,32,35H,6,9,14H2,1-5H3/t19-,20+,21+,22+,23+,27-,28-,29-/m0/s1

> <INCHI_KEY>
NHFBSYGERDOQET-LNTHSHFBSA-N

> <FORMULA>
C29H34O13

> <MOLECULAR_WEIGHT>
590.578

> <EXACT_MASS>
590.199941155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.00522386974627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9S,12R)-8-(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3642084333333329

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.039366218347922

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30079182354083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7653717182346558

> <JCHEM_POLAR_SURFACE_AREA>
181.17000000000002

> <JCHEM_REFRACTIVITY>
138.09599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9S,12R)-8-(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -2.1881    1.3821   -5.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.4527   -3.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    2.1479   -3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.5998   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.4885   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.1685   -0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0034    1.4515   -0.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    2.6565   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    3.7679    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.7966    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    4.9129   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    5.0411   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    6.3361   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    7.0176    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    6.1534    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.5372   -1.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6967    2.1197   -2.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.8225   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4081   -4.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.9428   -3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.1710   -1.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7672   -0.7628   -2.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3768   -1.8829   -3.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.0545   -1.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0739   -1.1450   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.5750   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9810    0.2950    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.7257   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -2.4356   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -2.7123   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.4610   -1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -2.6583    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -1.4898    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -0.1518    0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3626    0.9072    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    1.1607    2.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.5156    3.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    2.3002    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    3.1286    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    4.0795    2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    3.8902    4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    2.8139    4.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.6195   -5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.1399   -5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.3571   -5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.2868   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.3961   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.4207    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    4.2807   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    6.8991   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    6.5563    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    2.2253   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    4.2074   -5.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.6338   -5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    3.8454   -4.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.2909   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0242   -2.7076   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8841    0.7700    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.0751    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -1.3649   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -2.1781    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -2.5578   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -3.7878   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -2.2189   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.4228   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9781   -3.5765    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -2.8463    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -1.6823    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -1.4373    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2023    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    3.0433    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141    4.9143    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    2.5383    5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  6 34  1  0
 24 29  1  0
 29 32  1  0
 32 33  1  0
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 16 17  1  0
 22 23  1  0
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 16 21  1  0
  6  5  1  6
 36 38  1  0
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 40 41  1  0
  5  4  1  0
 26 28  1  0
 16  7  1  0
 29 30  1  0
 21 22  1  0
  4  2  1  0
 22 24  1  0
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  6  7  1  0
  2  3  2  0
  6 24  1  0
 35 36  1  0
 41 42  1  0
  7  8  1  0
 42 38  2  0
  8  9  1  0
 38 39  1  0
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 17 18  1  0
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 12 13  2  0
 18 20  2  0
 39 74  1  0
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 19 53  1  0
 19 54  1  0
 19 55  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 23 58  1  0
 16 52  1  1
 21 56  1  6
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  7 48  1  1
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 31 68  1  0
  5 46  1  0
  5 47  1  0
 27 59  1  0
 27 60  1  0
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 30 65  1  0
 30 66  1  0
 30 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 28 62  1  0
 28 63  1  0
 28 64  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      -2.188   1.382  -5.127  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.579   1.453  -3.682  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.487   2.148  -3.251  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.814   0.600  -2.946  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.146   0.489  -1.563  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.914   0.169  -0.654  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.003   1.452  -0.537  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.802   2.656  -0.613  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.316   3.768   0.008  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.724   3.797   0.652  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.179   4.913  -0.186  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365   5.041  -0.967  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.799   6.336  -0.809  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.962   7.018   0.014  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.983   6.153   0.386  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.179   1.537  -1.552  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.697   2.120  -2.788  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.615   2.822  -3.510  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.979   3.408  -4.732  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.797   2.943  -3.224  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.845   0.171  -1.852  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.767  -0.763  -2.394  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.377  -1.883  -3.029  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.011  -1.054  -1.088  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.074  -1.145  -0.060  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.300  -0.575  -0.585  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.981   0.295   0.484  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.291  -1.726  -0.861  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.737  -2.436  -1.019  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.742  -2.712  -2.142  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.270  -3.461  -1.175  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.377  -2.658   0.366  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.227  -1.490   0.848  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.472  -0.152   0.786  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.363   0.907   1.195  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.450   1.161   2.534  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.874   0.516   3.400  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.298   2.300   2.812  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.040   3.129   1.920  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.661   4.080   2.695  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.363   3.890   4.005  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.538   2.814   4.071  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.787   0.620  -5.629  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.127   1.140  -5.224  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.353   2.357  -5.593  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.908  -0.287  -1.492  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.651   1.396  -1.212  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.424   1.421   0.469  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.843   4.281  -1.571  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.638   6.899  -1.194  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.231   6.556   1.050  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.920   2.225  -1.126  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.616   4.207  -5.122  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.863   2.634  -5.493  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.010   3.845  -4.478  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.668   0.291  -2.564  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.173  -0.307  -3.179  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.024  -2.708  -2.632  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.267  -0.312   1.351  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.884   0.770   0.085  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.342   1.075   0.895  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.176  -1.365  -1.395  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.626  -2.178   0.081  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.862  -2.558  -1.418  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.950  -3.788  -2.209  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.703  -2.219  -2.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.345  -2.423  -3.120  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.909  -3.322  -0.445  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.978  -3.576   0.360  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.591  -2.846   1.110  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.541  -1.682   1.882  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.165  -1.437   0.285  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.630  -0.202   1.488  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.107   3.043   0.845  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.314   4.914   2.480  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.205   2.538   5.063  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   46   47                                             
CONECT    6   34    5    7   24                                             
CONECT    7   16    6    8   48                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11   15   12    9                                                  
CONECT   12   11   13   49                                                  
CONECT   13   14   12   50                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   51                                                  
CONECT   16   17   21    7   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   53   54   55                                             
CONECT   20   18                                                            
CONECT   21   16   26   22   56                                             
CONECT   22   23   21   24   57                                             
CONECT   23   22   58                                                       
CONECT   24   29   25   22    6                                             
CONECT   25   24   26                                                       
CONECT   26   21   25   27   28                                             
CONECT   27   26   59   60   61                                             
CONECT   28   26   62   63   64                                             
CONECT   29   24   32   31   30                                             
CONECT   30   29   65   66   67                                             
CONECT   31   29   68                                                       
CONECT   32   29   33   69   70                                             
CONECT   33   32   34   71   72                                             
CONECT   34    6   33   35   73                                             
CONECT   35   34   36                                                       
CONECT   36   37   38   35                                                  
CONECT   37   36                                                            
CONECT   38   36   42   39                                                  
CONECT   39   40   38   74                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   42                                                       
CONECT   42   41   38   76                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   42                                                            
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
   -2.1881    1.3821   -5.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.4527   -3.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    2.1479   -3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.5998   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.4885   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.1685   -0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0034    1.4515   -0.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    2.6565   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    3.7679    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.7966    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    4.9129   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    5.0411   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    6.3361   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    7.0176    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    6.1534    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.5372   -1.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6967    2.1197   -2.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.8225   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4081   -4.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.9428   -3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.1710   -1.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7672   -0.7628   -2.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3768   -1.8829   -3.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.0545   -1.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0739   -1.1450   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.5750   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9810    0.2950    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.7257   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -2.4356   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -2.7123   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.4610   -1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -2.6583    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -1.4898    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -0.1518    0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3626    0.9072    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    1.1607    2.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.5156    3.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    2.3002    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    3.1286    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    4.0795    2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    3.8902    4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    2.8139    4.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.6195   -5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.1399   -5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.3571   -5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.2868   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.3961   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.4207    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    4.2807   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    6.8991   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    6.5563    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    2.2253   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    4.2074   -5.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.6338   -5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    3.8454   -4.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.2909   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -0.3068   -3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.7076   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.3123    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    0.7700    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.0751    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -1.3649   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -2.1781    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -2.5578   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -3.7878   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -2.2189   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.4228   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.3217   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -3.5765    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -2.8463    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -1.6823    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -1.4373    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2023    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    3.0433    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141    4.9143    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    2.5383    5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  6 34  1  0
 24 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 14 15  1  0
 16 17  1  0
 22 23  1  0
 15 11  2  0
 29 31  1  6
 36 37  2  0
 34 35  1  0
 16 21  1  0
  6  5  1  6
 36 38  1  0
 21 26  1  0
 39 40  2  0
 24 25  1  1
 26 25  1  0
 11 12  1  0
 26 27  1  1
 40 41  1  0
  5  4  1  0
 26 28  1  0
 16  7  1  0
 29 30  1  0
 21 22  1  0
  4  2  1  0
 22 24  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 24  1  0
 35 36  1  0
 41 42  1  0
  7  8  1  0
 42 38  2  0
  8  9  1  0
 38 39  1  0
  9 10  2  0
  9 11  1  0
 17 18  1  0
 18 19  1  0
 12 13  2  0
 18 20  2  0
 39 74  1  0
 40 75  1  0
 42 76  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 23 58  1  0
 16 52  1  1
 21 56  1  6
 22 57  1  6
  7 48  1  1
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 31 68  1  0
  5 46  1  0
  5 47  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7S,8R,9S,12R)-8-(Acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-5-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₃

Average Mass

590.5780 Da

Monoisotopic Mass

590.19994 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9S,12R)-8-(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9S,12R)-8-(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])OC([H])=C4[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H34O13/c1-15(30)38-14-28-19(40-24(33)17-7-10-36-12-17)6-9-27(5,35)29(28)22(32)20(26(3,4)42-29)21(39-16(2)31)23(28)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,32,35H,6,9,14H2,1-5H3/t19-,20+,21+,22+,23+,27-,28-,29-/m0/s1

InChI Key

NHFBSYGERDOQET-LNTHSHFBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclic alcohol
Furan
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	2.18	ALOGPS
logP	1.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.17 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.1 m³·mol⁻¹	ChemAxon
Polarizability	57.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

29415248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Authors unspecified: Ovarian, Fallopian Tube, and Primary Peritoneal Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:26389336 ]
Authors unspecified: Informal Caregivers in Cancer: Roles, Burden, and Support (PDQ(R)): Health Professional Version. 2002. [PubMed:26389284 ]
Authors unspecified: Neuroblastoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389278 ]
Authors unspecified: Late Effects of Treatment for Childhood Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389273 ]
Authors unspecified: Lip and Oral Cavity Cancer Treatment (Adult) (PDQ(R)): Health Professional Version. 2002. [PubMed:26389262 ]
Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine I (NP0043139)

MOL for NP0043139 (triptersinine I)

3D MOL for NP0043139 (triptersinine I)

3D SDF for NP0043139 (triptersinine I)

3D-SDF for NP0043139 (triptersinine I)

PDB for NP0043139 (triptersinine I)

3D PDB for NP0043139 (triptersinine I)

SMILES for NP0043139 (triptersinine I)

INCHI for NP0043139 (triptersinine I)

Structure for NP0043139 (triptersinine I)

3D Structure for NP0043139 (triptersinine I)