NP-MRD: Showing NP-Card for triptersinine J (NP0043140)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:51 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine J

Provided By

JEOL Database JEOL Logo

Description

Triptersinin J 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 J is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34130226). Based on a literature review a significant number of articles have been published on Triptersinin J (PMID: 34129877) (PMID: 34129355) (PMID: 34129348) (PMID: 34128957) (PMID: 34128829) (PMID: 34128689).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 76 80  0  0  0  0            999 V2000
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   -0.1434   -1.3184    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3987    0.2472    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0079   -0.3879   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8380   -2.5365   -0.7775 C   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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 19 20  1  0
 15 11  2  0
 33 35  1  6
 26 27  1  0
 38 39  1  0
 16 18  1  0
  6  5  1  1
 27 23  2  0
 18 30  1  0
 21 23  1  0
 28 29  1  6
 30 29  1  0
 11 12  1  0
 30 31  1  6
 23 24  1  0
  5  4  1  0
 30 32  1  0
 16  7  1  0
 33 34  1  0
 18 19  1  0
  4  2  1  0
 19 28  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 28  1  0
  7  8  1  0
 21 22  2  0
  8  9  1  0
 24 25  2  0
  9 10  2  0
  9 11  1  0
 20 21  1  0
 25 26  1  0
 39 40  1  0
 12 13  2  0
 40 42  2  0
 13 14  1  0
 40 41  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  6
 18 54  1  1
 19 55  1  1
  7 48  1  6
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  6
 17 53  1  0
 35 68  1  0
  5 46  1  0
  5 47  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
M  END


  Mrv1652306212102373D          

 76 80  0  0  0  0            999 V2000
    0.2229   -0.8411    4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.3184    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -2.4578    2.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.2940    2.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.5754    1.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987    0.2472    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0079   -0.3879   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9874   -1.8268    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -2.5365   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -2.0284   -1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -3.9640   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -4.6918    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -6.0248    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -6.1714   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -4.9227   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    0.1951    0.6964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2574   -0.4190    1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.7277    0.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8230    2.0363    1.6286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7952    3.3844    2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    3.6130    3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.7639    4.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    4.9907    3.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    6.0604    3.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    7.1620    3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.8473    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    5.5327    4.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.8005    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5402    2.3282   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.5044   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8194    2.0248   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    4.0163   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.6245    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3248    2.4792    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    4.0322    0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    2.3385   -0.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6051    0.8631   -1.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2751    0.1011   -1.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5567   -1.2969   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -1.6715   -2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.1464   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.9247   -3.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.4289    5.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.0897    4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.6855    5.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.6499    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.3578    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.1762   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -4.2901    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -6.9429    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -4.8748   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.0679    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.3865    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.0746    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.3924    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    6.0216    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    8.1870    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    5.1283    5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.9881   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    2.1387   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    2.6040   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    4.5571    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    4.4996   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    4.1988    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.5155    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    3.2489    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    2.6333    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    4.1147   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    2.8316   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.8099   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.7666   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.4100   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.5002   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -3.6889   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -3.4245   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.4097   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 38  1  0  0  0  0
 28 33  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 15 11  2  0  0  0  0
 33 35  1  6  0  0  0
 26 27  1  0  0  0  0
 38 39  1  0  0  0  0
 16 18  1  0  0  0  0
  6  5  1  1  0  0  0
 27 23  2  0  0  0  0
 18 30  1  0  0  0  0
 21 23  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  0  0  0  0
 11 12  1  0  0  0  0
 30 31  1  6  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 30 32  1  0  0  0  0
 16  7  1  0  0  0  0
 33 34  1  0  0  0  0
 18 19  1  0  0  0  0
  4  2  1  0  0  0  0
 19 28  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 28  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  2  0  0  0  0
  8  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 39 40  1  0  0  0  0
 12 13  2  0  0  0  0
 40 42  2  0  0  0  0
 13 14  1  0  0  0  0
 40 41  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  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
 16 52  1  6  0  0  0
 18 54  1  1  0  0  0
 19 55  1  1  0  0  0
  7 48  1  6  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  6  0  0  0
 17 53  1  0  0  0  0
 35 68  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 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
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])[C@@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]3(OC2(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O13/c1-15(30)38-14-28-19(39-16(2)31)6-9-27(5,35)29(28)22(40-24(33)17-7-10-36-12-17)20(26(3,4)42-29)21(32)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>
CSQQRQHTRPQIJM-LNTHSHFBSA-N

> <FORMULA>
C29H34O13

> <MOLECULAR_WEIGHT>
590.578

> <EXACT_MASS>
590.199941155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84892849547831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.3642084333333329

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.039112203545493

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435979227364207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7655658817019177

> <JCHEM_POLAR_SURFACE_AREA>
181.17

> <JCHEM_REFRACTIVITY>
138.09600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-12-(furan-3-carbonyloxy)-2,8-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
    0.2229   -0.8411    4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.3184    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -2.4578    2.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.2940    2.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.5754    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.2472    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0079   -0.3879   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9874   -1.8268    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -2.5365   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -2.0284   -1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -3.9640   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -4.6918    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -6.0248    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -6.1714   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -4.9227   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    0.1951    0.6964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2574   -0.4190    1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.7277    0.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8230    2.0363    1.6286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7952    3.3844    2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    3.6130    3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.7639    4.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    4.9907    3.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    6.0604    3.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    7.1620    3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.8473    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    5.5327    4.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.8005    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5402    2.3282   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.5044   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8194    2.0248   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    4.0163   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.6245    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3248    2.4792    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    4.0322    0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    2.3385   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.8631   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    0.1011   -1.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5567   -1.2969   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -1.6715   -2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.1464   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.9247   -3.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.4289    5.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.0897    4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.6855    5.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.6499    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.3578    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.1762   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -4.2901    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -6.9429    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -4.8748   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.0679    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.3865    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.0746    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.3924    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    6.0216    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    8.1870    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    5.1283    5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.9881   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    2.1387   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    2.6040   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    4.5571    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    4.4996   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    4.1988    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.5155    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    3.2489    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    2.6333    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    4.1147   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    2.8316   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.8099   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.7666   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.4100   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.5002   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -3.6889   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -3.4245   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.4097   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 38  1  0
 28 33  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 14 15  1  0
 16 17  1  0
 19 20  1  0
 15 11  2  0
 33 35  1  6
 26 27  1  0
 38 39  1  0
 16 18  1  0
  6  5  1  1
 27 23  2  0
 18 30  1  0
 21 23  1  0
 28 29  1  6
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 11 12  1  0
 30 31  1  6
 23 24  1  0
  5  4  1  0
 30 32  1  0
 16  7  1  0
 33 34  1  0
 18 19  1  0
  4  2  1  0
 19 28  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 28  1  0
  7  8  1  0
 21 22  2  0
  8  9  1  0
 24 25  2  0
  9 10  2  0
  9 11  1  0
 20 21  1  0
 25 26  1  0
 39 40  1  0
 12 13  2  0
 40 42  2  0
 13 14  1  0
 40 41  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  6
 18 54  1  1
 19 55  1  1
  7 48  1  6
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  6
 17 53  1  0
 35 68  1  0
  5 46  1  0
  5 47  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 41 74  1  0
 41 75  1  0
 41 76  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       0.223  -0.841   4.747  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.143  -1.318   3.375  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.036  -2.458   2.968  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.682  -0.294   2.656  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.121  -0.575   1.325  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.399   0.247   0.202  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.008  -0.388  -0.121  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.987  -1.827   0.019  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.838  -2.537  -0.778  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.634  -2.028  -1.556  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.689  -3.964  -0.599  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.856  -4.692   0.300  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.094  -6.025   0.061  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.015  -6.171  -0.925  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.374  -4.923  -1.317  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.195   0.195   0.696  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.257  -0.419   1.987  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.128   1.728   0.895  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.823   2.036   1.629  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.795   3.384   2.120  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.362   3.613   3.337  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.934   2.764   4.008  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.208   4.991   3.753  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.506   6.060   3.124  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.668   7.162   3.931  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.420   6.847   5.016  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.741   5.533   4.905  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.186   1.801   0.472  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.540   2.328  -0.731  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.945   2.504  -0.420  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.819   2.025  -1.590  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.229   4.016  -0.297  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.520   2.624   0.520  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.325   2.479   1.814  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.214   4.032   0.426  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.399   2.338  -0.716  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.605   0.863  -1.014  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.275   0.101  -1.102  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.557  -1.297  -1.336  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.765  -1.672  -2.630  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.015  -3.146  -2.700  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.743  -0.925  -3.596  0.00  0.00           O+0
HETATM   43  H   UNK     0      -0.659  -0.429   5.244  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.013  -0.090   4.681  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.589  -1.686   5.338  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.088  -1.650   1.113  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.189  -0.358   1.336  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.193  -0.176  -1.177  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.173  -4.290   1.036  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.712  -6.943   0.486  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.114  -4.875  -2.105  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.139  -0.068   0.205  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.212  -1.387   1.857  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.004   2.075   1.454  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.651   1.392   2.483  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.055   6.022   2.199  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.327   8.187   3.878  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.345   5.128   5.707  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.650   0.988  -1.878  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.884   2.139  -1.356  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.602   2.604  -2.496  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.503   4.557   0.309  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.171   4.500  -1.280  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.230   4.199   0.108  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.823   1.516   1.910  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.105   3.249   1.865  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.698   2.633   2.697  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.591   4.115  -0.323  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.373   2.832  -0.605  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.950   2.810  -1.601  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.144   0.767  -1.965  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.276   0.410  -0.277  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.710   0.500  -1.955  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.119  -3.689  -2.388  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.254  -3.425  -3.731  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.865  -3.410  -2.066  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   38    5    7   28                                             
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   12   14   50                                                  
CONECT   14   15   13                                                       
CONECT   15   14   11   51                                                  
CONECT   16   17   18    7   52                                             
CONECT   17   16   53                                                       
CONECT   18   16   30   19   54                                             
CONECT   19   20   18   28   55                                             
CONECT   20   19   21                                                       
CONECT   21   23   22   20                                                  
CONECT   22   21                                                            
CONECT   23   27   21   24                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   26   57                                                  
CONECT   26   27   25                                                       
CONECT   27   26   23   58                                                  
CONECT   28   33   29   19    6                                             
CONECT   29   28   30                                                       
CONECT   30   18   29   31   32                                             
CONECT   31   30   59   60   61                                             
CONECT   32   30   62   63   64                                             
CONECT   33   28   36   35   34                                             
CONECT   34   33   65   66   67                                             
CONECT   35   33   68                                                       
CONECT   36   33   37   69   70                                             
CONECT   37   36   38   71   72                                             
CONECT   38    6   37   39   73                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40   74   75   76                                             
CONECT   42   40                                                            
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   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
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
    0.2229   -0.8411    4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.3184    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -2.4578    2.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.2940    2.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.5754    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.2472    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0079   -0.3879   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9874   -1.8268    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -2.5365   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -2.0284   -1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -3.9640   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -4.6918    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -6.0248    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -6.1714   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -4.9227   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    0.1951    0.6964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2574   -0.4190    1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.7277    0.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8230    2.0363    1.6286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7952    3.3844    2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    3.6130    3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.7639    4.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    4.9907    3.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    6.0604    3.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    7.1620    3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.8473    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    5.5327    4.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.8005    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5402    2.3282   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.5044   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8194    2.0248   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    4.0163   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.6245    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3248    2.4792    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    4.0322    0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    2.3385   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.8631   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    0.1011   -1.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5567   -1.2969   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -1.6715   -2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.1464   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.9247   -3.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.4289    5.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.0897    4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.6855    5.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.6499    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.3578    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.1762   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -4.2901    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -6.9429    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -4.8748   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.0679    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.3865    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.0746    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.3924    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    6.0216    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    8.1870    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    5.1283    5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.9881   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    2.1387   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    2.6040   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    4.5571    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    4.4996   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    4.1988    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.5155    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    3.2489    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    2.6333    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    4.1147   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    2.8316   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.8099   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.7666   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.4100   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.5002   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -3.6889   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -3.4245   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.4097   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 38  1  0
 28 33  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 14 15  1  0
 16 17  1  0
 19 20  1  0
 15 11  2  0
 33 35  1  6
 26 27  1  0
 38 39  1  0
 16 18  1  0
  6  5  1  1
 27 23  2  0
 18 30  1  0
 21 23  1  0
 28 29  1  6
 30 29  1  0
 11 12  1  0
 30 31  1  6
 23 24  1  0
  5  4  1  0
 30 32  1  0
 16  7  1  0
 33 34  1  0
 18 19  1  0
  4  2  1  0
 19 28  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 28  1  0
  7  8  1  0
 21 22  2  0
  8  9  1  0
 24 25  2  0
  9 10  2  0
  9 11  1  0
 20 21  1  0
 25 26  1  0
 39 40  1  0
 12 13  2  0
 40 42  2  0
 13 14  1  0
 40 41  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  6
 18 54  1  1
 19 55  1  1
  7 48  1  6
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  6
 17 53  1  0
 35 68  1  0
  5 46  1  0
  5 47  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₃

Average Mass

590.5780 Da

Monoisotopic Mass

590.19994 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-12-(furan-3-carbonyloxy)-2,8-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,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-12-(furan-3-carbonyloxy)-2,8-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)C3=C([H])OC([H])=C3[H])[C@]3(OC2(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C29H34O13/c1-15(30)38-14-28-19(39-16(2)31)6-9-27(5,35)29(28)22(40-24(33)17-7-10-36-12-17)20(26(3,4)42-29)21(32)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

CSQQRQHTRPQIJM-LNTHSHFBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
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	2.19	ALOGPS
logP	1.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.44	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	57.85 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

C00056203

Chemspider ID

29419467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524363

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dos Santos Petry L, Pillar Mayer JC, de Giacommeti M, Teixeira de Oliveira D, Razia Garzon L, Martiele Engelmann A, Magalhaes de Matos AFI, Dellamea Baldissera M, Dornelles L, Melazzo de Andrade C, Gonzalez Monteiro S: In vitro and in vivo trypanocidal activity of a benzofuroxan derivative against Trypanosoma cruzi. Exp Parasitol. 2021 Jul-Aug;226-227:108125. doi: 10.1016/j.exppara.2021.108125. Epub 2021 Jun 12. [PubMed:34129877 ]
Gabes M, Stute P, Apfelbacher C: Validation of the German Day-to-Day Impact of Vaginal Aging (DIVA) Questionnaire in Peri- and Postmenopausal Women. Sex Med. 2021 Jun 12;9(4):100382. doi: 10.1016/j.esxm.2021.100382. [PubMed:34130226 ]
Mezzalama M, Guarnaccia V, Martino I, Tabome G, Gullino ML: First report of Fusarium commune causing root and crown rot on maize in Italy. Plant Dis. 2021 Jun 15. doi: 10.1094/PDIS-01-21-0075-PDN. [PubMed:34129355 ]
Ilyas N, Yang YJ, Liu W, Li X, Pu W, Singh RPP, Li Y: First Report of Bacterial Rot Caused by Pantoea endophytica on Tobacco in Liuyang, China. Plant Dis. 2021 Jun 15. doi: 10.1094/PDIS-04-21-0737-PDN. [PubMed:34129348 ]
Koh YWH, Stow JL: A Leep1 into migration and macropinocytosis. J Cell Biol. 2021 Jul 5;220(7). pii: 212350. doi: 10.1083/jcb.202105141. Epub 2021 Jun 15. [PubMed:34128957 ]
Davies AH, Zoubeidi A: Targeting androgen receptor signaling: a historical perspective. Endocr Relat Cancer. 2021 Jul 15;28(8):T11-T18. doi: 10.1530/ERC-21-0116. [PubMed:34128829 ]
Authors unspecified: Correction to: Sexual Health in Women, by Kling JM et al. J Women's Health 2021;30(3):301-304. DOI: 10.1089/jwh.2020.8730. J Womens Health (Larchmt). 2021 Jun;30(6):910. doi: 10.1089/jwh.2020.8730.correx. [PubMed:34128689 ]
Xu QF, Liu BL, Ye MY, Long LS, Zheng LS: Magnetocaloric Effect and Thermal Conductivity of a 3D Coordination Polymer of [Gd(HCOO)(C2O4)]n. Inorg Chem. 2021 Jul 5;60(13):9259-9262. doi: 10.1021/acs.inorgchem.1c01152. Epub 2021 Jun 15. [PubMed:34128660 ]
Nazarov DI, Islyaikin MK, Ivanov EN, Koifman OI, Batov MS, Zorina LV, Khasanov SS, Shestakov AF, Yudanova EI, Zhabanov YA, Vyalkin DA, Otsuka A, Yamochi H, Kitagawa H, Torres T, Konarev DV: Dianionic States of Trithiadodecaazahexaphyrin Complexes with Homotrinuclear M(II)3O Clusters (M = Ni and Cu): Crystal Structures, Metal- Or Macrocycle-Centered Reduction, and Doublet-Quartet Transitions in the Dianions. Inorg Chem. 2021 Jul 5;60(13):9857-9868. doi: 10.1021/acs.inorgchem.1c01132. Epub 2021 Jun 15. [PubMed:34128654 ]
Tang C, Ma X, Wang JY, Zhang X, Liao R, Ma Y, Wang P, Wang P, Wang T, Zhang F, Zheng Q: High-Performance Ladder-Type Heteroheptacene-Based Nonfullerene Acceptors Enabled by Asymmetric Cores with Enhanced Noncovalent Intramolecular Interactions. Angew Chem Int Ed Engl. 2021 Aug 23;60(35):19314-19323. doi: 10.1002/anie.202105861. Epub 2021 Jul 20. [PubMed:34128575 ]
Kim Y, Han M, Lee C, Park S: Singlet Fission Dynamics of Colloidal Nanoparticles of a Perylenediimide Derivative in Solutions. J Phys Chem B. 2021 Jul 29;125(29):7967-7974. doi: 10.1021/acs.jpcb.1c03285. Epub 2021 Jun 15. [PubMed:34128379 ]
Sacharz J, Perez-Guaita D, Kansiz M, Nazeer SS, Weselucha-Birczynska A, Petratos S, Wood BR, Heraud P: Correction: Empirical study on the effects of acquisition parameters for FTIR hyperspectral imaging of brain tissue. Anal Methods. 2021 Jul 8;13(26):3001. doi: 10.1039/d1ay90074a. [PubMed:34128003 ]
Nguyen LT, Saad S, Shi Y, Wang R, Chou ASY, Gill A, Yao Y, Jarolimek W, Pollock CA: Lysyl oxidase inhibitors attenuate cyclosporin A-induced nephropathy in mouse. Sci Rep. 2021 Jun 14;11(1):12437. doi: 10.1038/s41598-021-91772-5. [PubMed:34127702 ]
Tao Y, Wang F, Xu Z, Lu X, Yang Y, Wu J, Yao C, Yi F, Li J, Huang Z, Liu Y: Gasdermin D in peripheral nerves: the pyroptotic microenvironment inhibits nerve regeneration. Cell Death Discov. 2021 Jun 14;7(1):144. doi: 10.1038/s41420-021-00529-6. [PubMed:34127647 ]
Sitko S, Cirer-Sastre R, Corbi F, Lopez-Laval I: Functional Threshold Power as an Alternative to Lactate Thresholds in Road Cycling. J Strength Cond Res. 2021 Jun 11. pii: 00124278-900000000-93969. doi: 10.1519/JSC.0000000000004070. [PubMed:34127613 ]
Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine J (NP0043140)

MOL for NP0043140 (triptersinine J)

3D MOL for NP0043140 (triptersinine J)

3D SDF for NP0043140 (triptersinine J)

3D-SDF for NP0043140 (triptersinine J)

PDB for NP0043140 (triptersinine J)

3D PDB for NP0043140 (triptersinine J)

SMILES for NP0043140 (triptersinine J)

INCHI for NP0043140 (triptersinine J)

Structure for NP0043140 (triptersinine J)

3D Structure for NP0043140 (triptersinine J)