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Showing metabocard for Matesaponin 2 (HMDB0040963)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:35:24 UTC
Update Date2022-03-07 02:56:49 UTC
HMDB IDHMDB0040963
Secondary Accession Numbers
  • HMDB40963
Metabolite Identification
Common NameMatesaponin 2
DescriptionMatesaponin 2 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Matesaponin 2.
Structure
Data?1563863609
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040963 (Matesaponin 2)


  Mrv0541 05061312162D          

 74 82  0  0  0  0            999 V2000
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    0.1072   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9660    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040963 (Matesaponin 2)

HMDB0040963
     RDKit          3D
Matesaponin 2
160168  0  0  0  0  0  0  0  0999 V2000
    6.9701   -4.3449    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -2.8530    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -2.7569    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -1.3474    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -0.3121    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.6194    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    1.7925    2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2836    1.4941   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0654    2.5450   -3.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040963 (Matesaponin 2)


  Mrv0541 05061312162D          

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M  END
> <DATABASE_ID>
HMDB0040963

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3

> <INCHI_KEY>
ZGNBKNDOCCHRSM-UHFFFAOYSA-N

> <FORMULA>
C53H86O21

> <MOLECULAR_WEIGHT>
1059.2373

> <EXACT_MASS>
1058.566159814

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
112.60127311515812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.6784752880000007

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19683320840287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751486164139319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752731047

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
255.86290000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040963 (Matesaponin 2)

HMDB0040963
     RDKit          3D
Matesaponin 2
160168  0  0  0  0  0  0  0  0999 V2000
    6.9701   -4.3449    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -2.8530    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -2.7569    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -1.3474    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -0.3121    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.6194    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    1.7925    2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    0.2597    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3180    1.1868    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836    1.4941   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    0.8155   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273    1.1647   -3.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654    2.5450   -3.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6002    1.2899   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5543    0.4452   -1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7828    1.4205    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522    2.7784    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6745    0.7769    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337    1.1821    2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.5062    2.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.9709    2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -0.1899    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -1.1663    2.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -0.7322    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.1737   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.1145   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1664   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.4769   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.9425   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.1932   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.1235   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.6053   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    0.1812   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    1.1457   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.9743   -4.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -0.3065   -4.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462   -1.1078   -3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -2.1078   -3.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -0.2625   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.9568   -1.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0711   -1.4221   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1009   -2.8244   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1774   -3.4934   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -4.9131   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -5.4851    0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6069   -3.4807    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6131   -3.9105    1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -2.0439    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9969   -1.9358   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9278   -1.0880   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2761   -0.9197    1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    1.0788   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    1.7645   -1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7622    2.9681   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179    3.9600   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487    4.2749    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    4.5086    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3564    3.2052    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    3.6685    2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    3.1776    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4863    2.0989    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0074    3.2496   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1139    2.5370   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    0.2199   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -1.0241   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.2726    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.1266    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.1138    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.6691    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    0.2210    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    1.6011    1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -0.8046    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -2.0914    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -1.9299   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -4.7525    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -4.8771    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -4.4957   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -2.5449    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -3.1401    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956   -3.3711    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -1.2498    4.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437   -1.1792    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0669    2.1608    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429   -0.2759   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991    0.8487   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024    0.6935   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    2.8918   -3.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510    2.2901   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517   -0.3488   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350    0.9165    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8782    3.0763    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556   -0.3318    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    2.0268    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -0.0354    3.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    1.4721    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    1.3607    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    1.7374    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.0411    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.6462    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -1.5775    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.5858   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.0379   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -2.0416   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.9704   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    2.1661   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.4714   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    2.4143   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -1.2943   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.2565   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.8914   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1898   -2.9694   -3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354   -0.2436   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5906   -1.0458   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518   -2.9925    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -4.8108   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1688   -5.5297   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -6.3855    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2131   -4.1450   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5151   -3.8752    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5336   -1.7570    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8539   -1.6049   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4172   -0.0944   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4296    1.7487   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3431    5.2066    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    4.5472    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    5.5215    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    3.7261    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860    2.2291    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872    4.5548    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400    4.0945    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4036    2.3017    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2739    4.3293   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9593    3.0318   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -0.7115   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -1.4775    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.6867   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    0.8368    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.9587   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    1.8354    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.2421   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.7819    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -0.8992    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.8418    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -1.6438    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    2.3647    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.5694    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    2.0159    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -0.0428    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -2.8195    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491   -0.9062   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864   -2.7308   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.9604   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0040963 (Matesaponin 2)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.134  -3.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.200  -4.378   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.535  -3.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.535  -2.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.537   4.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.537   3.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.869   2.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.869   1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.534   0.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.534  -1.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.202  -2.067   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.867  -1.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.133  -2.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.867   3.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.202   2.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.202   1.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.867   0.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.535   1.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.200   0.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.200  -1.297   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.134  -2.067   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.134  -0.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.467  -1.297   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.801  -2.067   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.801  -3.607   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.133  -4.378   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.468  -3.607   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.803  -4.378   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.135  -3.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.135  -2.067   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.803  -1.297   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.468  -2.067   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.736  -1.066   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.736   0.936   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.068   1.706   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.068   3.246   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.003   4.082   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.803   0.242   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.535   1.244   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.870   0.474   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.202   1.244   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.537   0.474   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.872   1.244   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.403   3.554   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.535   2.784   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.870   3.554   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.202   2.784   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.537   3.554   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.470  -1.297   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.066   0.936   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.401   1.706   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.401   3.246   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.736   4.016   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.736   5.556   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.870   5.094   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.066   4.016   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.457  -5.556   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.467  -4.378   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.478  -5.556   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.869  -2.067   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.869  -0.527   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.203   0.242   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.535  -0.527   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.870   0.242   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      12.205  -0.527   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.537   0.242   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.872  -0.527   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.203  -2.838   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       9.535  -2.067   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.870  -2.838   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.205  -2.067   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.537  -2.838   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.870  -4.378   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.423  -3.023   0.000  0.00  0.00           C+0
CONECT    1    2   21   58                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   74                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   61                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   58                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32   38                                                  
CONECT   32   27   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   53                                                  
CONECT   37   36                                                            
CONECT   38   31   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   39   44   46                                                  
CONECT   46   45   47   55                                                  
CONECT   47   41   46   48                                                  
CONECT   48   47                                                            
CONECT   49   30                                                            
CONECT   50   51                                                            
CONECT   51   34   50   52                                                  
CONECT   52   51   53   56                                                  
CONECT   53   36   52   54                                                  
CONECT   54   53                                                            
CONECT   55   46                                                            
CONECT   56   52                                                            
CONECT   57   58                                                            
CONECT   58    1   25   57   59                                             
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61    9   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   63   68   70                                                  
CONECT   70   69   71   73                                                  
CONECT   71   65   70   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74    4                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0040963 (Matesaponin 2)

COMPND    HMDB0040963
HETATM    1  C1  UNL     1       6.970  -4.345   0.759  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.018  -2.853   1.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.654  -2.757   2.558  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.858  -1.347   2.966  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.136  -0.312   2.124  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.265   0.619   1.712  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.224   1.793   2.142  1.00  0.00           O  
HETATM    8  O2  UNL     1       8.305   0.260   0.912  1.00  0.00           O  
HETATM    9  C7  UNL     1       9.318   1.187   0.570  1.00  0.00           C  
HETATM   10  O3  UNL     1       9.284   1.494  -0.792  1.00  0.00           O  
HETATM   11  C8  UNL     1      10.203   0.816  -1.551  1.00  0.00           C  
HETATM   12  C9  UNL     1       9.927   1.165  -3.012  1.00  0.00           C  
HETATM   13  O4  UNL     1      10.065   2.545  -3.190  1.00  0.00           O  
HETATM   14  C10 UNL     1      11.600   1.290  -1.244  1.00  0.00           C  
HETATM   15  O5  UNL     1      12.554   0.445  -1.830  1.00  0.00           O  
HETATM   16  C11 UNL     1      11.783   1.421   0.230  1.00  0.00           C  
HETATM   17  O6  UNL     1      11.952   2.778   0.589  1.00  0.00           O  
HETATM   18  C12 UNL     1      10.675   0.777   1.036  1.00  0.00           C  
HETATM   19  O7  UNL     1      10.834   1.182   2.361  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.225   0.506   2.986  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.931   0.971   2.379  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.118  -0.190   1.802  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.985  -1.166   2.979  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.030  -0.732   0.767  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.579  -1.174  -0.419  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.087  -1.114  -0.724  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.557   0.166  -0.150  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.223   0.477  -0.674  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.049   1.943  -0.985  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.030  -0.193  -2.048  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.283   0.123  -2.667  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.377   0.605  -1.765  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.624   0.181  -2.276  1.00  0.00           O  
HETATM   34  C26 UNL     1      -4.466   1.146  -2.677  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.566   0.974  -4.094  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.985  -0.307  -4.341  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.546  -1.108  -3.240  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.357  -2.108  -3.847  1.00  0.00           O  
HETATM   39  C29 UNL     1      -6.495  -0.263  -2.366  1.00  0.00           C  
HETATM   40  O11 UNL     1      -6.781  -0.957  -1.210  1.00  0.00           O  
HETATM   41  C30 UNL     1      -8.071  -1.422  -1.238  1.00  0.00           C  
HETATM   42  O12 UNL     1      -8.101  -2.824  -1.438  1.00  0.00           O  
HETATM   43  C31 UNL     1      -8.177  -3.493  -0.254  1.00  0.00           C  
HETATM   44  C32 UNL     1      -7.639  -4.913  -0.351  1.00  0.00           C  
HETATM   45  O13 UNL     1      -7.781  -5.485   0.911  1.00  0.00           O  
HETATM   46  C33 UNL     1      -9.607  -3.481   0.250  1.00  0.00           C  
HETATM   47  O14 UNL     1      -9.613  -3.911   1.578  1.00  0.00           O  
HETATM   48  C34 UNL     1     -10.074  -2.044   0.162  1.00  0.00           C  
HETATM   49  O15 UNL     1     -10.997  -1.936  -0.879  1.00  0.00           O  
HETATM   50  C35 UNL     1      -8.928  -1.088  -0.080  1.00  0.00           C  
HETATM   51  O16 UNL     1      -8.276  -0.920   1.128  1.00  0.00           O  
HETATM   52  C36 UNL     1      -5.909   1.079  -2.234  1.00  0.00           C  
HETATM   53  O17 UNL     1      -6.136   1.765  -1.047  1.00  0.00           O  
HETATM   54  C37 UNL     1      -6.762   2.968  -1.237  1.00  0.00           C  
HETATM   55  O18 UNL     1      -5.818   3.960  -0.920  1.00  0.00           O  
HETATM   56  C38 UNL     1      -5.749   4.275   0.412  1.00  0.00           C  
HETATM   57  C39 UNL     1      -4.349   4.509   0.923  1.00  0.00           C  
HETATM   58  C40 UNL     1      -6.356   3.205   1.302  1.00  0.00           C  
HETATM   59  O19 UNL     1      -6.245   3.668   2.623  1.00  0.00           O  
HETATM   60  C41 UNL     1      -7.852   3.178   0.989  1.00  0.00           C  
HETATM   61  O20 UNL     1      -8.486   2.099   1.591  1.00  0.00           O  
HETATM   62  C42 UNL     1      -8.007   3.250  -0.488  1.00  0.00           C  
HETATM   63  O21 UNL     1      -9.114   2.537  -0.957  1.00  0.00           O  
HETATM   64  C43 UNL     1      -2.283   0.220  -0.339  1.00  0.00           C  
HETATM   65  C44 UNL     1      -3.186  -1.024  -0.166  1.00  0.00           C  
HETATM   66  C45 UNL     1      -2.971   1.273   0.504  1.00  0.00           C  
HETATM   67  C46 UNL     1      -0.898  -0.127   0.129  1.00  0.00           C  
HETATM   68  C47 UNL     1      -0.700  -0.114   1.607  1.00  0.00           C  
HETATM   69  C48 UNL     1       0.671  -0.669   1.899  1.00  0.00           C  
HETATM   70  C49 UNL     1       1.770   0.221   1.338  1.00  0.00           C  
HETATM   71  C50 UNL     1       1.498   1.601   1.866  1.00  0.00           C  
HETATM   72  C51 UNL     1       5.523  -0.805   0.879  1.00  0.00           C  
HETATM   73  C52 UNL     1       6.030  -2.091   0.312  1.00  0.00           C  
HETATM   74  C53 UNL     1       6.656  -1.930  -1.083  1.00  0.00           C  
HETATM   75  H1  UNL     1       6.087  -4.753   1.319  1.00  0.00           H  
HETATM   76  H2  UNL     1       7.844  -4.877   1.160  1.00  0.00           H  
HETATM   77  H3  UNL     1       6.759  -4.496  -0.299  1.00  0.00           H  
HETATM   78  H4  UNL     1       8.060  -2.545   0.976  1.00  0.00           H  
HETATM   79  H5  UNL     1       5.650  -3.140   2.787  1.00  0.00           H  
HETATM   80  H6  UNL     1       7.396  -3.371   3.123  1.00  0.00           H  
HETATM   81  H7  UNL     1       6.464  -1.250   4.021  1.00  0.00           H  
HETATM   82  H8  UNL     1       7.944  -1.179   3.077  1.00  0.00           H  
HETATM   83  H9  UNL     1       9.067   2.161   1.082  1.00  0.00           H  
HETATM   84  H10 UNL     1      10.143  -0.276  -1.423  1.00  0.00           H  
HETATM   85  H11 UNL     1       8.899   0.849  -3.256  1.00  0.00           H  
HETATM   86  H12 UNL     1      10.702   0.694  -3.657  1.00  0.00           H  
HETATM   87  H13 UNL     1       9.450   2.892  -3.902  1.00  0.00           H  
HETATM   88  H14 UNL     1      11.751   2.290  -1.747  1.00  0.00           H  
HETATM   89  H15 UNL     1      12.752  -0.349  -1.298  1.00  0.00           H  
HETATM   90  H16 UNL     1      12.735   0.917   0.521  1.00  0.00           H  
HETATM   91  H17 UNL     1      12.878   3.076   0.352  1.00  0.00           H  
HETATM   92  H18 UNL     1      10.856  -0.332   0.960  1.00  0.00           H  
HETATM   93  H19 UNL     1      11.345   2.027   2.450  1.00  0.00           H  
HETATM   94  H20 UNL     1       5.095  -0.035   3.944  1.00  0.00           H  
HETATM   95  H21 UNL     1       5.726   1.472   3.309  1.00  0.00           H  
HETATM   96  H22 UNL     1       3.353   1.361   3.236  1.00  0.00           H  
HETATM   97  H23 UNL     1       4.112   1.737   1.589  1.00  0.00           H  
HETATM   98  H24 UNL     1       2.346  -2.041   2.703  1.00  0.00           H  
HETATM   99  H25 UNL     1       2.628  -0.646   3.891  1.00  0.00           H  
HETATM  100  H26 UNL     1       3.959  -1.578   3.302  1.00  0.00           H  
HETATM  101  H27 UNL     1       4.187  -1.586  -1.200  1.00  0.00           H  
HETATM  102  H28 UNL     1       2.033  -1.038  -1.827  1.00  0.00           H  
HETATM  103  H29 UNL     1       1.696  -2.042  -0.352  1.00  0.00           H  
HETATM  104  H30 UNL     1       2.259   0.970  -0.558  1.00  0.00           H  
HETATM  105  H31 UNL     1      -0.138   2.166  -2.064  1.00  0.00           H  
HETATM  106  H32 UNL     1      -0.714   2.471  -0.438  1.00  0.00           H  
HETATM  107  H33 UNL     1       1.069   2.414  -0.835  1.00  0.00           H  
HETATM  108  H34 UNL     1       0.092  -1.294  -1.978  1.00  0.00           H  
HETATM  109  H35 UNL     1       0.866   0.256  -2.665  1.00  0.00           H  
HETATM  110  H36 UNL     1      -1.107   0.891  -3.479  1.00  0.00           H  
HETATM  111  H37 UNL     1      -1.686  -0.752  -3.231  1.00  0.00           H  
HETATM  112  H38 UNL     1      -2.489   1.732  -1.821  1.00  0.00           H  
HETATM  113  H39 UNL     1      -4.124   2.192  -2.492  1.00  0.00           H  
HETATM  114  H40 UNL     1      -4.146  -0.922  -4.791  1.00  0.00           H  
HETATM  115  H41 UNL     1      -5.734  -0.226  -5.194  1.00  0.00           H  
HETATM  116  H42 UNL     1      -4.839  -1.685  -2.623  1.00  0.00           H  
HETATM  117  H43 UNL     1      -6.190  -2.969  -3.402  1.00  0.00           H  
HETATM  118  H44 UNL     1      -7.435  -0.244  -2.990  1.00  0.00           H  
HETATM  119  H45 UNL     1      -8.591  -1.046  -2.179  1.00  0.00           H  
HETATM  120  H46 UNL     1      -7.552  -2.993   0.504  1.00  0.00           H  
HETATM  121  H47 UNL     1      -6.547  -4.811  -0.532  1.00  0.00           H  
HETATM  122  H48 UNL     1      -8.169  -5.530  -1.075  1.00  0.00           H  
HETATM  123  H49 UNL     1      -8.201  -6.386   0.893  1.00  0.00           H  
HETATM  124  H50 UNL     1     -10.213  -4.145  -0.403  1.00  0.00           H  
HETATM  125  H51 UNL     1     -10.515  -3.875   1.983  1.00  0.00           H  
HETATM  126  H52 UNL     1     -10.534  -1.757   1.131  1.00  0.00           H  
HETATM  127  H53 UNL     1     -11.854  -1.605  -0.510  1.00  0.00           H  
HETATM  128  H54 UNL     1      -9.417  -0.094  -0.305  1.00  0.00           H  
HETATM  129  H55 UNL     1      -8.928  -1.020   1.869  1.00  0.00           H  
HETATM  130  H56 UNL     1      -6.430   1.749  -3.017  1.00  0.00           H  
HETATM  131  H57 UNL     1      -6.972   3.157  -2.337  1.00  0.00           H  
HETATM  132  H58 UNL     1      -6.343   5.207   0.651  1.00  0.00           H  
HETATM  133  H59 UNL     1      -3.684   4.547   0.024  1.00  0.00           H  
HETATM  134  H60 UNL     1      -4.302   5.521   1.365  1.00  0.00           H  
HETATM  135  H61 UNL     1      -4.027   3.726   1.644  1.00  0.00           H  
HETATM  136  H62 UNL     1      -5.886   2.229   1.227  1.00  0.00           H  
HETATM  137  H63 UNL     1      -6.687   4.555   2.726  1.00  0.00           H  
HETATM  138  H64 UNL     1      -8.340   4.095   1.441  1.00  0.00           H  
HETATM  139  H65 UNL     1      -9.404   2.302   1.901  1.00  0.00           H  
HETATM  140  H66 UNL     1      -8.274   4.329  -0.742  1.00  0.00           H  
HETATM  141  H67 UNL     1      -9.959   3.032  -0.843  1.00  0.00           H  
HETATM  142  H68 UNL     1      -4.252  -0.711  -0.157  1.00  0.00           H  
HETATM  143  H69 UNL     1      -2.908  -1.478   0.787  1.00  0.00           H  
HETATM  144  H70 UNL     1      -3.054  -1.687  -1.038  1.00  0.00           H  
HETATM  145  H71 UNL     1      -3.768   0.837   1.156  1.00  0.00           H  
HETATM  146  H72 UNL     1      -3.550   1.959  -0.183  1.00  0.00           H  
HETATM  147  H73 UNL     1      -2.320   1.835   1.175  1.00  0.00           H  
HETATM  148  H74 UNL     1      -0.814  -1.242  -0.101  1.00  0.00           H  
HETATM  149  H75 UNL     1      -0.950   0.782   2.151  1.00  0.00           H  
HETATM  150  H76 UNL     1      -1.406  -0.899   2.029  1.00  0.00           H  
HETATM  151  H77 UNL     1       0.722  -0.842   2.961  1.00  0.00           H  
HETATM  152  H78 UNL     1       0.754  -1.644   1.386  1.00  0.00           H  
HETATM  153  H79 UNL     1       2.234   2.365   1.657  1.00  0.00           H  
HETATM  154  H80 UNL     1       1.364   1.569   2.989  1.00  0.00           H  
HETATM  155  H81 UNL     1       0.528   2.016   1.529  1.00  0.00           H  
HETATM  156  H82 UNL     1       5.850  -0.043   0.075  1.00  0.00           H  
HETATM  157  H83 UNL     1       5.178  -2.820   0.122  1.00  0.00           H  
HETATM  158  H84 UNL     1       6.449  -0.906  -1.476  1.00  0.00           H  
HETATM  159  H85 UNL     1       6.386  -2.731  -1.768  1.00  0.00           H  
HETATM  160  H86 UNL     1       7.761  -1.960  -0.961  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   73   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   20   72
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   83
CONECT   10   11
CONECT   11   12   14   84
CONECT   12   13   85   86
CONECT   13   87
CONECT   14   15   16   88
CONECT   15   89
CONECT   16   17   18   90
CONECT   17   91
CONECT   18   19   92
CONECT   19   93
CONECT   20   21   94   95
CONECT   21   22   96   97
CONECT   22   23   24   70
CONECT   23   98   99  100
CONECT   24   25   25   72
CONECT   25   26  101
CONECT   26   27  102  103
CONECT   27   28   70  104
CONECT   28   29   30   67
CONECT   29  105  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33   64  112
CONECT   33   34
CONECT   34   35   52  113
CONECT   35   36
CONECT   36   37  114  115
CONECT   37   38   39  116
CONECT   38  117
CONECT   39   40   52  118
CONECT   40   41
CONECT   41   42   50  119
CONECT   42   43
CONECT   43   44   46  120
CONECT   44   45  121  122
CONECT   45  123
CONECT   46   47   48  124
CONECT   47  125
CONECT   48   49   50  126
CONECT   49  127
CONECT   50   51  128
CONECT   51  129
CONECT   52   53  130
CONECT   53   54
CONECT   54   55   62  131
CONECT   55   56
CONECT   56   57   58  132
CONECT   57  133  134  135
CONECT   58   59   60  136
CONECT   59  137
CONECT   60   61   62  138
CONECT   61  139
CONECT   62   63  140
CONECT   63  141
CONECT   64   65   66   67
CONECT   65  142  143  144
CONECT   66  145  146  147
CONECT   67   68  148
CONECT   68   69  149  150
CONECT   69   70  151  152
CONECT   70   71
CONECT   71  153  154  155
CONECT   72   73  156
CONECT   73   74  157
CONECT   74  158  159  160
END
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SMILES for HMDB0040963 (Matesaponin 2)

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0040963 (Matesaponin 2)

InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Ursolic acid 3-O-(beta-D-glucopyranosyl-(1-->3)-(alpha-L-rhamnopyranosyl- (1-->2))-alpha-L-arabinopyranosyl)-(28-->1)-beta-D-glucopyranosyl esterHMDB
Matesaponin 2MeSH
Chemical FormulaC53H86O21
Average Molecular Weight1059.2373
Monoisotopic Molecular Weight1058.566159814
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CAS Registry Number164178-27-2
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
InChI KeyZGNBKNDOCCHRSM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP1.42ALOGPS
logP0.68ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area333.67 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity255.86 m³·mol⁻¹ChemAxon
Polarizability112.6 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-346.08230932474
DeepCCS[M+Na]+320.03130932474
AllCCS[M+H]+322.132859911
AllCCS[M+H-H2O]+322.532859911
AllCCS[M+NH4]+321.832859911
AllCCS[M+Na]+321.732859911
AllCCS[M-H]-267.032859911
AllCCS[M+Na-2H]-273.432859911
AllCCS[M+HCOO]-280.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 10V, Positive-QTOFsplash10-002b-3100303590-3f2682094162e6f541b92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 20V, Positive-QTOFsplash10-1001-0200405950-66d96d3ad9ee9ae217132015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 40V, Positive-QTOFsplash10-052b-1200602920-9fd6f046028d570f2fe62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 10V, Negative-QTOFsplash10-0cds-7500011291-349dbcc5e53ba93d91d42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 20V, Negative-QTOFsplash10-03di-3900112251-68b2d15231bbd13efd3f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 40V, Negative-QTOFsplash10-03xr-5900103200-c88820a1645fe74085042015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 10V, Negative-QTOFsplash10-0a4i-9100000020-d242e77b2359ef78a34f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 20V, Negative-QTOFsplash10-0a4j-9300000026-6de801e96de3661b1d032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 40V, Negative-QTOFsplash10-000t-3000000911-d59e0b91212de1748f992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 10V, Positive-QTOFsplash10-0a4i-9100102160-014de259ef3a1e4071f42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 20V, Positive-QTOFsplash10-0pbd-9602705540-28260c99e97826e8d07e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matesaponin 2 40V, Positive-QTOFsplash10-0a4m-9500320025-779d74dcf91556d38de02021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020817
KNApSAcK IDC00051504
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73157195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1888231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.