NP-MRD: Showing NP-Card for angudracanoside D (NP0035488)

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Record Information

Version

2.0

Created at

2021-06-20 18:55:12 UTC

Updated at

2021-06-30 00:06:29 UTC

NP-MRD ID

NP0035488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

angudracanoside D

Provided By

JEOL Database JEOL Logo

Description

angudracanoside D is found in Dracaena angustifolia. angudracanoside D was first documented in 2010 (Xu, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120553D          

113120  0  0  0  0            999 V2000
   -4.6237   -1.5018   -8.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.1112   -8.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.0230   -6.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0048   -0.1008   -6.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.5936   -6.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2819   -1.2043   -7.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2476   -0.7466   -8.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8674   -1.3481   -9.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.5829   -5.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.8873   -3.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2627   -1.5278   -2.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9259   -0.5513   -3.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9443   -0.6666   -1.8710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4876   -2.0987   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685   -2.3169   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -1.5214    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -1.8437    1.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5914   -1.9476    2.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5208   -2.0827    4.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.7128    3.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7570   -0.4346    2.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9938    0.7485    2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.6513    3.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -0.3919    3.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -0.1355    2.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6265    1.1550    2.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4038    1.9718    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    2.9687    0.5859 S   0  0  2  0  0  6  0  0  0  0  0  0
   -4.8563    2.4516    0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    3.2618   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    4.3085    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.8795    3.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7900    3.1793    3.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    2.0425    3.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3139    2.7107    4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    3.2741    4.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9524    2.2172    4.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.6379    5.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9286    3.3966    4.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    3.4207    6.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8933    2.6363    7.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    3.7998    7.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9807    4.8176    8.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    4.3232    5.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6529    5.5506    5.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.2876    0.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3951    0.9716    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -0.1857   -0.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7698    1.2201   -0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2853    1.2779   -1.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2515    0.8337   -3.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2231    1.8952   -3.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.5606   -4.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7002    0.5200   -5.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9275    1.8609   -6.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -1.5918  -10.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180   -1.7597   -8.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.6456   -6.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.0047   -6.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -2.3022   -7.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.9626   -7.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.3398   -8.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.8940  -10.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.9347   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -2.5194   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -1.6461   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.7656   -3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -0.0155   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -2.3218   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -2.8338   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -3.1917   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.7849    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260   -1.0837    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -2.8384    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -2.8957    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.1629    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5333    0.3916    4.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5174   -0.9844    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    0.9022    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    4.0472    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.3194    4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    3.5594    4.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1963    3.7605    3.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8299    2.8275    3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    4.3690    3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    3.5664    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2137    0.9105    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120553D          

113120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0035488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])[H])C([H])([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O16S/c1-16-14-49-38(13-24(16)40)17(2)28-25(53-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)51-35-33(30(42)26(15-48-35)54-55(45,46)47)52-34-32(44)31(43)29(41)18(3)50-34/h6,17-18,20-35,39-44H,1,7-15H2,2-5H3,(H,45,46,47)/t17-,18-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
CJLSEXLBEKWGBM-LXIVGHHGSA-N

> <FORMULA>
C38H58O16S

> <MOLECULAR_WEIGHT>
802.93

> <EXACT_MASS>
802.344556962

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.82508604869831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'S,2R,2'R,4R,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-4,16'-dioloxy]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-1.1367207370152301

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.145074457572836

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9482771128300778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475271610184

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999993

> <JCHEM_REFRACTIVITY>
189.69840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'S,2R,2'R,4R,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-4,16'-dioloxy]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
   -4.6237   -1.5018   -8.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.1112   -8.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.0230   -6.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.1008   -6.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.5936   -6.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2819   -1.2043   -7.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -0.7466   -8.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8674   -1.3481   -9.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.5829   -5.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.8873   -3.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2627   -1.5278   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -0.5513   -3.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9443   -0.6666   -1.8710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4876   -2.0987   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -2.3169   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -1.5214    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -1.8437    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.9476    2.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5208   -2.0827    4.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.7128    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -0.4346    2.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9938    0.7485    2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.6513    3.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -0.3919    3.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -0.1355    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    1.1550    2.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4038    1.9718    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    2.9687    0.5859 S   0  0  2  0  0  6  0  0  0  0  0  0
   -4.8563    2.4516    0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    3.2618   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    4.3085    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.8795    3.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7900    3.1793    3.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    2.0425    3.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3139    2.7107    4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    3.2741    4.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9524    2.2172    4.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.6379    5.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9286    3.3966    4.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    3.4207    6.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8933    2.6363    7.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    3.7998    7.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9807    4.8176    8.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    4.3232    5.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6529    5.5506    5.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.2876    0.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3951    0.9716    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -0.1857   -0.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7698    1.2201   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.2779   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.8337   -3.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2231    1.8952   -3.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.5606   -4.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7002    0.5200   -5.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9275    1.8609   -6.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -1.5918  -10.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180   -1.7597   -8.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.6456   -6.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.0047   -6.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -2.3022   -7.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.9626   -7.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.3398   -8.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.8940  -10.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.9347   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -2.5194   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -1.6461   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.7656   -3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -0.0155   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -2.3218   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -2.8338   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -3.1917   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.7849    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260   -1.0837    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -2.8384    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -2.8957    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.1629    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2792   -0.1496    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -0.9844    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    0.9022    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8584    1.7126    5.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9924    3.5664    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3903    2.9397    7.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    4.4904    8.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    4.5932    6.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    6.0923    6.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.8793    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.9105    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.1224   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.8711   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    1.9632   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    1.5471    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    2.3023   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.6592   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.0575   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    2.8590   -3.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    1.6092   -4.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.2448   -3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.1929   -5.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.6202   -5.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    2.2400   -6.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    1.7719   -7.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  2  1  0
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  2  3  1  0
  2  1  2  3
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 46 47  1  1
  5  4  1  6
 51 52  1  6
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 40 41  1  0
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 50104  1  0
 50105  1  0
 49102  1  0
 49103  1  0
 19 75  1  0
 55111  1  0
 55112  1  0
 55113  1  0
 31 83  1  0
  1 56  1  0
  1 57  1  0
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 47 99  1  0
 47100  1  0
 52106  1  0
 52107  1  0
 52108  1  0
  8 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.624  -1.502  -8.985  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.661  -1.111  -8.130  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.921  -1.023  -6.649  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.005  -0.101  -6.066  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.660  -0.594  -6.073  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.282  -1.204  -7.429  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.248  -0.747  -8.513  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.867  -1.348  -9.746  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.500  -1.583  -5.045  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.367  -0.887  -3.800  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.263  -1.528  -2.963  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.926  -0.551  -3.034  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.944  -0.667  -1.871  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.488  -2.099  -1.778  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.369  -2.317  -0.596  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.398  -1.521   0.486  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.338  -1.844   1.626  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.591  -1.948   2.953  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.521  -2.083   4.028  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.738  -0.713   3.213  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.757  -0.435   2.061  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.994   0.749   2.326  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.032   0.651   3.378  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.925  -0.392   3.151  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.825  -0.136   2.077  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.627   1.155   2.271  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.404   1.972   1.121  0.00  0.00           O+0
HETATM   28  S   UNK     0      -3.571   2.969   0.586  0.00  0.00           S+0
HETATM   29  O   UNK     0      -4.856   2.452   0.998  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.288   3.262  -0.801  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.303   4.309   1.436  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.167   1.880   3.539  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.790   3.179   3.640  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.642   2.042   3.540  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.314   2.711   4.781  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.010   3.274   4.786  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.952   2.217   4.983  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.283   2.638   5.303  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.929   3.397   4.145  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.305   3.421   6.630  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.893   2.636   7.685  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.890   3.800   7.090  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.981   4.818   8.102  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.059   4.323   5.924  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.653   5.551   5.461  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.490  -0.288   0.663  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.395   0.972   0.653  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.396  -0.186  -0.500  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.770   1.220  -0.666  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.285   1.278  -1.769  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.252   0.834  -3.152  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.223   1.895  -3.691  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.949   0.561  -4.102  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.700   0.520  -5.617  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.928   1.861  -6.308  0.00  0.00           C+0
HETATM   56  H   UNK     0      -4.451  -1.592 -10.051  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.618  -1.760  -8.631  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.931  -0.646  -6.455  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.827  -2.005  -6.170  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.292  -2.302  -7.368  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.249  -0.963  -7.709  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.175   0.340  -8.639  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.370  -0.894 -10.442  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.329  -0.935  -3.278  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.014  -2.519  -3.337  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.615  -1.646  -1.934  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.467  -0.766  -3.967  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.792  -0.016  -2.129  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.057  -2.322  -2.689  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.678  -2.834  -1.720  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.014  -3.192  -0.649  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.876  -2.785   1.452  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.126  -1.084   1.693  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.951  -2.838   2.956  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.032  -2.896   3.871  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.371   0.163   3.401  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.203  -0.863   4.157  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.070  -1.288   1.985  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.533   0.392   4.312  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.279  -0.150   1.129  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.517  -0.984   2.045  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.689   0.902   2.349  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.259   4.047   2.389  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.486   1.319   4.427  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.408   3.559   4.463  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.358   2.717   2.721  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.196   3.761   3.821  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.858   1.713   5.427  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.830   2.828   3.216  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.460   4.369   3.973  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.992   3.566   4.339  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.942   4.309   6.551  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.501   1.744   7.648  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.390   2.940   7.553  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.644   4.490   8.743  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.051   4.593   6.259  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.768   6.092   6.270  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.839   1.879   0.908  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.214   0.911   1.376  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.854   1.122  -0.331  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.583  -0.871  -0.225  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.542   1.963  -0.887  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.292   1.547   0.259  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.673   2.302  -1.837  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.138   0.659  -1.462  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.072   2.058  -3.021  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.718   2.859  -3.814  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.650   1.609  -4.657  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.778   1.245  -3.880  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.330   0.193  -5.806  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.231   2.620  -5.944  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.941   2.240  -6.141  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.772   1.772  -7.387  0.00  0.00           H+0
CONECT    1    2   56   57                                                  
CONECT    2    7    3    1                                                  
CONECT    3    2    4   58   59                                             
CONECT    4    3    5                                                       
CONECT    5   54    6    4    9                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    2    8   62                                             
CONECT    8    7   63                                                       
CONECT    9   10    5                                                       
CONECT   10   11   53    9   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   11   13   51   67                                             
CONECT   13   14   48   12   68                                             
CONECT   14   15   13   69   70                                             
CONECT   15   16   14   71                                                  
CONECT   16   17   46   15                                                  
CONECT   17   18   16   72   73                                             
CONECT   18   20   17   19   74                                             
CONECT   19   18   75                                                       
CONECT   20   18   21   76   77                                             
CONECT   21   20   46   22   78                                             
CONECT   22   21   23                                                       
CONECT   23   34   24   22   79                                             
CONECT   24   25   23                                                       
CONECT   25   26   24   80   81                                             
CONECT   26   32   25   27   82                                             
CONECT   27   26   28                                                       
CONECT   28   27   31   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   83                                                       
CONECT   32   34   26   33   84                                             
CONECT   33   32   85                                                       
CONECT   34   23   32   35   86                                             
CONECT   35   36   34                                                       
CONECT   36   44   37   35   87                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39   88                                             
CONECT   39   38   89   90   91                                             
CONECT   40   38   42   41   92                                             
CONECT   41   40   93                                                       
CONECT   42   43   40   44   94                                             
CONECT   43   42   95                                                       
CONECT   44   36   42   45   96                                             
CONECT   45   44   97                                                       
CONECT   46   21   16   48   47                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46   13   49  101                                             
CONECT   49   48   50  102  103                                             
CONECT   50   51   49  104  105                                             
CONECT   51   53   50   52   12                                             
CONECT   52   51  106  107  108                                             
CONECT   53   10   51   54  109                                             
CONECT   54   53    5   55  110                                             
CONECT   55   54  111  112  113                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   52                                                            
CONECT  107   52                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   55                                                            
CONECT  113   55                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  240    0
END

RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
   -4.6237   -1.5018   -8.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.1112   -8.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.0230   -6.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.1008   -6.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₆S

Average Mass

802.9300 Da

Monoisotopic Mass

802.34456 Da

IUPAC Name

[(3S,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'S,2R,2'R,4R,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-4,16'-dioloxy]oxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])[H])C([H])([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C38H58O16S/c1-16-14-49-38(13-24(16)40)17(2)28-25(53-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)51-35-33(30(42)26(15-48-35)54-55(45,46)47)52-34-32(44)31(43)29(41)18(3)50-34/h6,17-18,20-35,39-44H,1,7-15H2,2-5H3,(H,45,46,47)/t17-,18-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1

InChI Key

CJLSEXLBEKWGBM-LXIVGHHGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Dracaena angustifolia	JEOL database	Xu, M., et al, J. Nat. Prod. 73, 1524 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.28	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	189.7 m³·mol⁻¹	ChemAxon
Polarizability	82.83 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Xu, M., et al. (2010). Xu, M., et al, J. Nat. Prod. 73, 1524 (2010). J. Nat. Prod..

Showing NP-Card for angudracanoside D (NP0035488)

MOL for NP0035488 (angudracanoside D)

3D MOL for NP0035488 (angudracanoside D)

3D SDF for NP0035488 (angudracanoside D)

3D-SDF for NP0035488 (angudracanoside D)

PDB for NP0035488 (angudracanoside D)

3D PDB for NP0035488 (angudracanoside D)

SMILES for NP0035488 (angudracanoside D)

INCHI for NP0035488 (angudracanoside D)

Structure for NP0035488 (angudracanoside D)

3D Structure for NP0035488 (angudracanoside D)