NP-MRD: Showing NP-Card for caroliniaside B (NP0040451)

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Record Information

Version

2.0

Created at

2021-06-20 22:36:45 UTC

Updated at

2021-06-30 00:14:22 UTC

NP-MRD ID

NP0040451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caroliniaside B

Provided By

JEOL Database JEOL Logo

Description

caroliniaside B is found in Geranium carolinianum L. (Geraniaceae). caroliniaside B was first documented in 2011 (Asai, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100363D          

 93 94  0  0  0  0            999 V2000
    6.0013   -0.9392    4.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -1.1980    3.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7558   -0.1279    2.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4449    1.2286    2.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5111    2.3298    1.9995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9106    2.0264    0.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1158    3.2192    0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4781    2.8918   -1.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5140    1.8645   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.1958   -2.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4660    2.1033   -3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.4969   -4.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4840    2.5929   -5.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6676    3.2185   -4.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.7207   -5.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.7379   -5.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    3.4797   -4.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4332    3.6427   -2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    0.3512   -4.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2922   -0.3194   -5.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2159   -1.7033   -2.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.0206   -1.9025 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0876   -0.9440   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.7079   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3066   -0.8553    0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.5514    1.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2981   -2.2065    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -2.5158    2.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7969   -1.7357    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.2326    4.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1034   -0.3034    6.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0083   -3.5013   -0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2513    2.5741   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0696    0.8422   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6590    2.2117   -6.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    3.3953   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6394    5.1903   -5.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    5.5117   -4.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2947    3.4601   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180    3.2773   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216    3.3160   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    4.7360   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8939    0.2683    7.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    0.1743    6.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1228    1.6475    5.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2773   -2.9392   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 31 32  1  0  0  0  0
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M  END

     RDKit          3D

 93 94  0  0  0  0  0  0  0  0999 V2000
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    5.6612   -1.1980    3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100363D          

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M  END
> <DATABASE_ID>
NP0040451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O12/c1-7-9-10-11-12-13-14-36-29-25(21(31)20(30)19(39-29)15-37-27(35)17(5)8-2)41-28-23(33)22(32)24(18(6)38-28)40-26(34)16(3)4/h16-25,28-33H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,24+,25-,28+,29-/m1/s1

> <INCHI_KEY>
ROMBWQMOXPQRQK-SWWKFHONSA-N

> <FORMULA>
C29H52O12

> <MOLECULAR_WEIGHT>
592.723

> <EXACT_MASS>
592.345877114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.793546997440515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(octyloxy)oxan-2-yl]methyl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.9026990176666656

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.812183519025272

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.137264149580552

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649381789488962

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
145.12860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(octyloxy)oxan-2-yl]methyl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 94  0  0  0  0  0  0  0  0999 V2000
    6.0013   -0.9392    4.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -1.1980    3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.1279    2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    1.2286    2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.3298    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    2.0264    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    3.2192    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8918   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.8645   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.1958   -2.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4660    2.1033   -3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.4969   -4.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4840    2.5929   -5.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    3.2185   -4.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.7207   -5.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.7379   -5.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    3.4797   -4.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8778    4.9813   -4.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    3.1026   -3.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    3.6427   -2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    0.3512   -4.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2922   -0.3194   -5.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.6822   -3.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2159   -1.7033   -2.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.0206   -1.9025 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0876   -0.9440   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.7079   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3066   -0.8553    0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.5514    1.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2981   -2.2065    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -2.5158    2.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7969   -1.7357    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.2326    4.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.4277    4.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.3722    5.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1034   -0.3034    6.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    1.0186    4.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.4037    1.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0726   -4.4552    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.5923    0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0083   -3.5013   -0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631   -1.7850    5.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.0447    4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.8145    5.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -1.2876    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -2.1648    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278   -0.4949    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.0135    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.5644    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    1.1219    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    2.4931    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    3.2652    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.1546    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.7701   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    4.0853   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    3.4854    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    2.5741   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    3.7787   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.8422   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    1.1037   -4.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    2.2117   -6.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    3.3953   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228    3.1466   -5.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    5.4065   -4.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    5.1903   -5.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    5.5117   -4.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    2.0094   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    3.4601   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180    3.2773   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216    3.3160   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    4.7360   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.7096   -3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    0.2302   -5.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -1.1949   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.9542   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.3262   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -2.3304   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -0.7579    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.4666    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -3.0098    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -2.6215    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -3.1523    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.8450    5.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.3077    7.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    0.2683    7.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    0.1743    6.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.9674    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.6475    5.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.5155    4.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -3.8991    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -4.8527    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -1.9590    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -2.9392   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 31 32  1  0
  5  4  1  0
 38 39  1  0
  4  3  1  0
  3  2  1  0
 32 33  1  0
  2  1  1  0
 40 38  1  0
 33 35  1  0
 38 31  1  0
 35 36  1  0
 31 29  1  0
 35 37  1  0
 29 28  1  0
 33 34  2  0
 28 27  1  0
 10 25  1  0
 25 23  1  0
 23 21  1  0
 21 12  1  0
 12 11  1  0
 11 10  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 27 40  1  0
 13 14  1  0
  9  8  1  0
 14 15  1  0
 15 17  1  0
  8  7  1  0
 17 18  1  0
 27 26  1  0
 17 19  1  0
  7  6  1  0
 15 16  2  0
 29 30  1  0
 19 20  1  0
 40 41  1  0
 10  9  1  0
 12 13  1  0
 41 93  1  0
 40 92  1  1
 29 78  1  1
 30 79  1  0
 30 80  1  0
 30 81  1  0
 27 77  1  6
 31 82  1  1
 38 90  1  1
 39 91  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  5 51  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 10 59  1  6
 21 72  1  1
 22 73  1  0
 23 74  1  6
 24 75  1  0
 25 76  1  1
 13 61  1  0
 13 62  1  0
 12 60  1  6
 17 63  1  6
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.001  -0.939   4.761  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.661  -1.198   3.301  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.756  -0.128   2.687  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.445   1.229   2.516  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.511   2.330   2.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.911   2.026   0.627  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.116   3.219   0.080  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.478   2.892  -1.268  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.514   1.865  -1.070  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.150   1.196  -2.279  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.466   2.103  -3.144  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.075   1.497  -4.382  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.484   2.593  -5.304  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.668   3.219  -4.772  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.861   2.721  -5.190  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.983   1.738  -5.913  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.027   3.480  -4.587  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.878   4.981  -4.821  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.164   3.103  -3.106  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.433   3.643  -2.464  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.906   0.351  -4.109  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.292  -0.319  -5.314  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.248  -0.682  -3.186  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.216  -1.703  -2.894  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.270  -0.021  -1.903  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.088  -0.944  -1.151  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.343  -1.708  -0.186  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.307  -0.855   0.751  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.040  -1.551   1.771  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.298  -2.207   1.205  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.133  -2.516   2.569  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.797  -1.736   3.365  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.302  -1.233   4.532  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.830  -1.428   4.952  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.350  -0.372   5.209  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.103  -0.303   6.713  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.341   1.019   4.586  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.717  -3.404   1.653  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.073  -4.455   1.081  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.377  -2.592   0.537  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.008  -3.501  -0.386  0.00  0.00           O+0
HETATM   42  H   UNK     0       6.563  -1.785   5.170  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.619  -0.045   4.878  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.094  -0.815   5.360  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.585  -1.288   2.718  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.148  -2.165   3.233  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.428  -0.495   1.707  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.857  -0.014   3.300  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.852   1.564   3.476  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.296   1.122   1.832  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.704   2.493   2.724  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.082   3.265   1.947  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.251   1.155   0.700  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.711   1.770  -0.078  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.778   4.085  -0.032  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.332   3.485   0.799  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.251   2.574  -1.977  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.976   3.779  -1.668  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.070   0.842  -2.765  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.973   1.104  -4.877  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.659   2.212  -6.317  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.257   3.395  -5.393  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.923   3.147  -5.128  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.075   5.407  -4.209  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.639   5.190  -5.870  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.804   5.512  -4.579  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.163   2.009  -3.009  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.295   3.460  -2.541  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.518   3.277  -1.435  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.322   3.316  -3.013  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.430   4.736  -2.428  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.817   0.710  -3.615  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.993   0.230  -5.734  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.573  -1.195  -3.704  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.592  -1.954  -3.761  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.574   0.326  -1.294  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.375  -2.330  -0.725  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.383  -0.758   2.445  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.893  -1.467   0.658  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.078  -3.010   0.498  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.915  -2.622   2.008  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.738  -3.152   3.228  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.327  -0.845   5.055  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.085  -1.308   7.150  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.894   0.268   7.211  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.144   0.174   6.942  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.515   0.967   3.506  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.123   1.648   5.025  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.377   1.516   4.737  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.502  -3.899   2.236  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.502  -4.853   0.393  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.166  -1.959   0.961  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.277  -2.939  -1.140  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45   46                                             
CONECT    3    4    2   47   48                                             
CONECT    4    5    3   49   50                                             
CONECT    5    6    4   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    8    6   55   56                                             
CONECT    8    9    7   57   58                                             
CONECT    9    8   10                                                       
CONECT   10   25   11    9   59                                             
CONECT   11   12   10                                                       
CONECT   12   21   11   13   60                                             
CONECT   13   14   12   61   62                                             
CONECT   14   13   15                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   63                                             
CONECT   18   17   64   65   66                                             
CONECT   19   17   20   67   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   23   12   22   72                                             
CONECT   22   21   73                                                       
CONECT   23   25   21   24   74                                             
CONECT   24   23   75                                                       
CONECT   25   10   23   26   76                                             
CONECT   26   25   27                                                       
CONECT   27   28   40   26   77                                             
CONECT   28   29   27                                                       
CONECT   29   31   28   30   78                                             
CONECT   30   29   79   80   81                                             
CONECT   31   32   38   29   82                                             
CONECT   32   31   33                                                       
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   83                                             
CONECT   36   35   84   85   86                                             
CONECT   37   35   87   88   89                                             
CONECT   38   39   40   31   90                                             
CONECT   39   38   91                                                       
CONECT   40   38   27   41   92                                             
CONECT   41   40   93                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  188    0
END

RDKit          3D

93 94  0  0  0  0  0  0  0  0999 V2000
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 20 70  1  0
 20 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₂O₁₂

Average Mass

592.7230 Da

Monoisotopic Mass

592.34588 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(octyloxy)oxan-2-yl]methyl (2R)-2-methylbutanoate

Traditional Name

[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(octyloxy)oxan-2-yl]methyl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H52O12/c1-7-9-10-11-12-13-14-36-29-25(21(31)20(30)19(39-29)15-37-27(35)17(5)8-2)41-28-23(33)22(32)24(18(6)38-28)40-26(34)16(3)4/h16-25,28-33H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,24+,25-,28+,29-/m1/s1

InChI Key

ROMBWQMOXPQRQK-SWWKFHONSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCL3-CD₃OD (20:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCL3-CD₃OD (20:1), 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
Geranium carolinianum	JEOL database	Asai, T., et al., Chem. Pharm. Bull., 59, 747 (2011)

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	2.87	ALOGPS
logP	3.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	145.13 m³·mol⁻¹	ChemAxon
Polarizability	63.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Asai, T., et al. (2011). Asai, T., et al., Chem. Pharm. Bull., 59, 747 (2011). Chem. Pharm. Bull..

Showing NP-Card for caroliniaside B (NP0040451)

MOL for NP0040451 (caroliniaside B)

3D MOL for NP0040451 (caroliniaside B)

3D SDF for NP0040451 (caroliniaside B)

3D-SDF for NP0040451 (caroliniaside B)

PDB for NP0040451 (caroliniaside B)

3D PDB for NP0040451 (caroliniaside B)

SMILES for NP0040451 (caroliniaside B)

INCHI for NP0040451 (caroliniaside B)

Structure for NP0040451 (caroliniaside B)

3D Structure for NP0040451 (caroliniaside B)