Hmdb loader

Showing metabocard for Tuberoside C (Allium tuberosum) (HMDB0035483)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:28:47 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035483
Secondary Accession Numbers
  • HMDB35483
Metabolite Identification
Common NameTuberoside C (Allium tuberosum)
DescriptionTuberoside C (Allium tuberosum) belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Tuberoside C (Allium tuberosum).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035483 (Tuberoside C (Allium tuberosum))

  Mrv0541 05061308302D          

 74 82  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0035483 (Tuberoside C (Allium tuberosum))

HMDB0035483
     RDKit          3D
Tuberoside C (Allium tuberosum)
158166  0  0  0  0  0  0  0  0999 V2000
    4.7766    1.8034   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    0.5420   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -0.1329   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.2524   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -0.7021   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -0.3271   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627   -1.3588   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8100    1.5008   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4244    2.6170    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035483 (Tuberoside C (Allium tuberosum))

  Mrv0541 05061308302D          

 74 82  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035483

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-19(18-66-46-41(63)39(61)35(57)30(15-52)70-46)6-9-27-20(2)33-29(68-27)13-25-23-8-7-22-12-28(26(55)14-51(22,5)24(23)10-11-50(25,33)4)69-49-45(74-47-42(64)38(60)34(56)21(3)67-47)44(37(59)32(17-54)72-49)73-48-43(65)40(62)36(58)31(16-53)71-48/h19,21-26,28-49,52-65H,6-18H2,1-5H3

> <INCHI_KEY>
IACOUOXSBMSIBH-UHFFFAOYSA-N

> <FORMULA>
C51H84O23

> <MOLECULAR_WEIGHT>
1065.1989

> <EXACT_MASS>
1064.540338994

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
113.89391203056812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-2.8612867769999983

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.194459473711158

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75592140303238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752817795

> <JCHEM_POLAR_SURFACE_AREA>
366.29000000000013

> <JCHEM_REFRACTIVITY>
252.06790000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035483 (Tuberoside C (Allium tuberosum))

HMDB0035483
     RDKit          3D
Tuberoside C (Allium tuberosum)
158166  0  0  0  0  0  0  0  0999 V2000
    4.7766    1.8034   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    0.5420   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -0.1329   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.2524   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -0.7021   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -0.3271   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627   -1.3588   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377    1.0817   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    1.5008   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7107    1.0641    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721    2.1345    1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8845    1.5436    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4244    2.6170    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2724    3.4570    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    0.7260    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4897   -0.0513    2.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7787   -0.1553    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835   -0.5422   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9963    0.6723   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090    0.0289   -1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -1.2648   -2.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -1.0576   -2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.2910   -2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -2.2279   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.9870   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -1.1886   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.0834   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -0.0548   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    0.2767   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.8726   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -1.1213   -0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -0.9975   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -2.2527   -1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0280   -2.2756   -2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -1.8005   -3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642   -1.8405   -4.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9483   -1.4556   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9876   -2.2173   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1040   -0.8310   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8176   -0.1046    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7967   -0.6370    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3625    0.2356    2.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266   -0.4844    3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869   -0.8568    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.6070    4.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470   -1.7224    4.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6191   -2.0581    5.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1086   -1.4217    3.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8751   -2.5317    4.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1643   -1.1619    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0897   -0.1545    2.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.0408   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646    0.7176   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3744    2.0898   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929    2.6472   -0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    3.8100   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    4.4588   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372    4.8079   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730    5.0045   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675    4.2810    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    4.1460    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    2.8776    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    2.3425    2.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -2.1775   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -3.2318   -1.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -2.4076   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.2364   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.7463    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -1.4981   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -0.2292    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.5971    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.1697   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -1.7915   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.1590   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    2.5601   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    2.2659   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.6534    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    0.2706   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.2937   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290   -1.7030   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4353   -0.8331   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -0.4835   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683   -1.2215    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -2.3446   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   -1.5616   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570    1.3292    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0299    1.7301   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4072    0.3035    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069    0.8854    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    3.2142    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0673    2.1044    3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874    4.3812    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033    1.4116    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8023   -0.0287    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1717   -1.0369    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440    0.2007   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5550    1.6184   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5667   -0.2725   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -0.5791   -3.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -3.1309   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -2.6045   -3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -3.1680   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -2.9899   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.7419   -3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8830   -1.8236   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090   -1.7077    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -1.5560    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760    0.1376    4.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -1.4865    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    0.0864    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5053    0.7200   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    2.2438   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5916   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    3.7258   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    5.2912   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    4.8157   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    5.7971   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585    5.5496   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.9544    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    5.0630    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373    2.9990    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938    3.0226    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -2.2090   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -3.5437   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -3.3493   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -2.6710    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -1.2564    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.3670    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.9814    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.2413    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    0.5546   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.1470    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.3263    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    0.3528    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -1.0515    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -2.3402    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.5699   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    0.5606   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0035483 (Tuberoside C (Allium tuberosum))

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      15.982   2.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.097  -2.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.010   0.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.973   1.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.194  -5.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.201   7.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.315   5.733   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.551  -0.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.514   0.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.434  -2.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.662  -3.986   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.819   6.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.933   4.323   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.052  -3.631   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.166  -3.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.350   6.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.464   4.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.583  -3.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.634  -2.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.968   4.885   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.597  -1.052   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.495  -2.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.056   3.644   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.083   2.743   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.171   1.502   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.092  -1.380   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.877  -1.149   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.525   3.814   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.640   1.672   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.231  -6.592   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.670   8.045   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.785   5.903   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.140  -4.871   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.203  -4.796   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -10.262   7.536   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.376   5.394   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.201  -5.211   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      23.138  -1.862   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -11.499   4.715   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.065   0.416   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.026  -2.729   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.675   2.234   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.056  -0.242   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.346  -0.980   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.625  -2.848   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -6.907   5.224   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.021   3.082   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.613   2.573   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.789   0.092   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6    9   19                                                       
CONECT    7    8   22                                                       
CONECT    8    7   23                                                       
CONECT    9    6   27                                                       
CONECT   10   11   24                                                       
CONECT   11   10   50                                                       
CONECT   12   22   28                                                       
CONECT   13   25   29                                                       
CONECT   14   26   51                                                       
CONECT   15   30   52                                                       
CONECT   16   31   53                                                       
CONECT   17   32   54                                                       
CONECT   18   19   66                                                       
CONECT   19    1    6   18                                                  
CONECT   20    2   27   33                                                  
CONECT   21    3   34   67                                                  
CONECT   22    7   12   51                                                  
CONECT   23    8   24   25                                                  
CONECT   24   10   23   51                                                  
CONECT   25   13   23   50                                                  
CONECT   26   14   28   55                                                  
CONECT   27    9   20   68                                                  
CONECT   28   12   26   69                                                  
CONECT   29   13   33   68                                                  
CONECT   30   15   35   70                                                  
CONECT   31   16   36   71                                                  
CONECT   32   17   37   72                                                  
CONECT   33   20   29   50                                                  
CONECT   34   21   38   56                                                  
CONECT   35   30   39   57                                                  
CONECT   36   31   40   58                                                  
CONECT   37   32   44   59                                                  
CONECT   38   34   42   60                                                  
CONECT   39   35   41   61                                                  
CONECT   40   36   43   62                                                  
CONECT   41   39   46   63                                                  
CONECT   42   38   47   64                                                  
CONECT   43   40   48   65                                                  
CONECT   44   37   45   73                                                  
CONECT   45   44   49   74                                                  
CONECT   46   41   66   70                                                  
CONECT   47   42   67   74                                                  
CONECT   48   43   71   73                                                  
CONECT   49   45   69   72                                                  
CONECT   50    4   11   25   33                                             
CONECT   51    5   14   22   24                                             
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   26                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   18   46                                                       
CONECT   67   21   47                                                       
CONECT   68   27   29                                                       
CONECT   69   28   49                                                       
CONECT   70   30   46                                                       
CONECT   71   31   48                                                       
CONECT   72   32   49                                                       
CONECT   73   44   48                                                       
CONECT   74   45   47                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0035483 (Tuberoside C (Allium tuberosum))

COMPND    HMDB0035483
HETATM    1  C1  UNL     1       4.777   1.803  -0.681  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.589   0.542  -1.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.614  -0.133  -1.983  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.044   0.252  -1.895  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.848  -0.702  -1.074  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.333  -0.327  -1.000  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.963  -1.359  -0.122  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.538   1.082  -0.638  1.00  0.00           C  
HETATM    9  O1  UNL     1      10.810   1.501  -0.577  1.00  0.00           O  
HETATM   10  C9  UNL     1      11.711   1.064   0.303  1.00  0.00           C  
HETATM   11  O2  UNL     1      12.172   2.134   1.153  1.00  0.00           O  
HETATM   12  C10 UNL     1      12.884   1.544   2.186  1.00  0.00           C  
HETATM   13  C11 UNL     1      13.424   2.617   3.122  1.00  0.00           C  
HETATM   14  O3  UNL     1      14.272   3.457   2.369  1.00  0.00           O  
HETATM   15  C12 UNL     1      14.066   0.726   1.741  1.00  0.00           C  
HETATM   16  O4  UNL     1      14.490  -0.051   2.826  1.00  0.00           O  
HETATM   17  C13 UNL     1      13.779  -0.155   0.546  1.00  0.00           C  
HETATM   18  O5  UNL     1      14.984  -0.542  -0.029  1.00  0.00           O  
HETATM   19  C14 UNL     1      12.996   0.672  -0.437  1.00  0.00           C  
HETATM   20  O6  UNL     1      12.709   0.029  -1.609  1.00  0.00           O  
HETATM   21  O7  UNL     1       5.136  -1.265  -2.642  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.734  -1.058  -2.923  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.926  -2.291  -2.717  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.154  -2.228  -1.456  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.685  -1.987  -1.560  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.186  -1.189  -2.707  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.764  -0.083  -2.459  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.538  -0.055  -1.201  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.004   0.277  -1.346  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.831  -0.873  -1.763  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.951  -1.121  -0.975  1.00  0.00           O  
HETATM   32  C24 UNL     1      -6.149  -0.997  -1.666  1.00  0.00           C  
HETATM   33  O9  UNL     1      -6.733  -2.253  -1.727  1.00  0.00           O  
HETATM   34  C25 UNL     1      -8.028  -2.276  -2.231  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.146  -1.801  -3.643  1.00  0.00           C  
HETATM   36  O10 UNL     1      -9.464  -1.840  -4.102  1.00  0.00           O  
HETATM   37  C27 UNL     1      -8.948  -1.456  -1.348  1.00  0.00           C  
HETATM   38  O11 UNL     1      -9.988  -2.217  -0.892  1.00  0.00           O  
HETATM   39  C28 UNL     1      -8.104  -0.831  -0.230  1.00  0.00           C  
HETATM   40  O12 UNL     1      -8.818  -0.105   0.666  1.00  0.00           O  
HETATM   41  C29 UNL     1      -8.797  -0.637   1.958  1.00  0.00           C  
HETATM   42  O13 UNL     1      -8.362   0.236   2.928  1.00  0.00           O  
HETATM   43  C30 UNL     1      -7.827  -0.484   3.978  1.00  0.00           C  
HETATM   44  C31 UNL     1      -6.387  -0.857   3.636  1.00  0.00           C  
HETATM   45  O14 UNL     1      -5.825  -1.607   4.694  1.00  0.00           O  
HETATM   46  C32 UNL     1      -8.647  -1.722   4.218  1.00  0.00           C  
HETATM   47  O15 UNL     1      -8.619  -2.058   5.565  1.00  0.00           O  
HETATM   48  C33 UNL     1     -10.109  -1.422   3.864  1.00  0.00           C  
HETATM   49  O16 UNL     1     -10.875  -2.532   4.212  1.00  0.00           O  
HETATM   50  C34 UNL     1     -10.164  -1.162   2.363  1.00  0.00           C  
HETATM   51  O17 UNL     1     -11.090  -0.154   2.130  1.00  0.00           O  
HETATM   52  C35 UNL     1      -7.036  -0.041  -0.936  1.00  0.00           C  
HETATM   53  O18 UNL     1      -6.265   0.718  -0.055  1.00  0.00           O  
HETATM   54  C36 UNL     1      -6.374   2.090  -0.258  1.00  0.00           C  
HETATM   55  O19 UNL     1      -5.193   2.647  -0.760  1.00  0.00           O  
HETATM   56  C37 UNL     1      -5.557   3.810  -1.455  1.00  0.00           C  
HETATM   57  C38 UNL     1      -4.261   4.459  -1.935  1.00  0.00           C  
HETATM   58  C39 UNL     1      -6.237   4.808  -0.549  1.00  0.00           C  
HETATM   59  O20 UNL     1      -7.573   5.005  -0.873  1.00  0.00           O  
HETATM   60  C40 UNL     1      -6.168   4.281   0.861  1.00  0.00           C  
HETATM   61  O21 UNL     1      -4.816   4.146   1.251  1.00  0.00           O  
HETATM   62  C41 UNL     1      -6.762   2.878   0.943  1.00  0.00           C  
HETATM   63  O22 UNL     1      -6.245   2.343   2.129  1.00  0.00           O  
HETATM   64  C42 UNL     1      -3.082  -2.178  -1.800  1.00  0.00           C  
HETATM   65  O23 UNL     1      -4.006  -3.232  -1.927  1.00  0.00           O  
HETATM   66  C43 UNL     1      -2.156  -2.408  -0.635  1.00  0.00           C  
HETATM   67  C44 UNL     1      -1.329  -1.236  -0.279  1.00  0.00           C  
HETATM   68  C45 UNL     1      -1.751  -0.746   1.105  1.00  0.00           C  
HETATM   69  C46 UNL     1       0.128  -1.498  -0.212  1.00  0.00           C  
HETATM   70  C47 UNL     1       0.836  -0.229   0.208  1.00  0.00           C  
HETATM   71  C48 UNL     1       2.245  -0.597   0.494  1.00  0.00           C  
HETATM   72  C49 UNL     1       2.913  -1.170  -0.686  1.00  0.00           C  
HETATM   73  C50 UNL     1       4.204  -1.792  -0.169  1.00  0.00           C  
HETATM   74  C51 UNL     1       3.321  -0.159  -1.754  1.00  0.00           C  
HETATM   75  H1  UNL     1       5.346   2.560  -1.251  1.00  0.00           H  
HETATM   76  H2  UNL     1       3.805   2.266  -0.415  1.00  0.00           H  
HETATM   77  H3  UNL     1       5.320   1.653   0.264  1.00  0.00           H  
HETATM   78  H4  UNL     1       7.497   0.271  -2.908  1.00  0.00           H  
HETATM   79  H5  UNL     1       7.084   1.294  -1.534  1.00  0.00           H  
HETATM   80  H6  UNL     1       7.829  -1.703  -1.563  1.00  0.00           H  
HETATM   81  H7  UNL     1       7.435  -0.833  -0.057  1.00  0.00           H  
HETATM   82  H8  UNL     1       9.793  -0.484  -2.026  1.00  0.00           H  
HETATM   83  H9  UNL     1       9.668  -1.221   0.955  1.00  0.00           H  
HETATM   84  H10 UNL     1       9.442  -2.345  -0.398  1.00  0.00           H  
HETATM   85  H11 UNL     1      11.021  -1.562  -0.279  1.00  0.00           H  
HETATM   86  H12 UNL     1       9.057   1.329   0.358  1.00  0.00           H  
HETATM   87  H13 UNL     1       9.030   1.730  -1.426  1.00  0.00           H  
HETATM   88  H14 UNL     1      11.407   0.303   1.039  1.00  0.00           H  
HETATM   89  H15 UNL     1      12.207   0.885   2.762  1.00  0.00           H  
HETATM   90  H16 UNL     1      12.627   3.214   3.557  1.00  0.00           H  
HETATM   91  H17 UNL     1      14.067   2.104   3.866  1.00  0.00           H  
HETATM   92  H18 UNL     1      14.287   4.381   2.691  1.00  0.00           H  
HETATM   93  H19 UNL     1      14.903   1.412   1.460  1.00  0.00           H  
HETATM   94  H20 UNL     1      13.802  -0.029   3.554  1.00  0.00           H  
HETATM   95  H21 UNL     1      13.172  -1.037   0.822  1.00  0.00           H  
HETATM   96  H22 UNL     1      15.444   0.201  -0.468  1.00  0.00           H  
HETATM   97  H23 UNL     1      13.555   1.618  -0.654  1.00  0.00           H  
HETATM   98  H24 UNL     1      13.567  -0.272  -2.012  1.00  0.00           H  
HETATM   99  H25 UNL     1       3.688  -0.579  -3.888  1.00  0.00           H  
HETATM  100  H26 UNL     1       3.688  -3.131  -2.636  1.00  0.00           H  
HETATM  101  H27 UNL     1       2.341  -2.604  -3.606  1.00  0.00           H  
HETATM  102  H28 UNL     1       2.323  -3.168  -0.886  1.00  0.00           H  
HETATM  103  H29 UNL     1       0.206  -2.990  -1.658  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.030  -0.742  -3.322  1.00  0.00           H  
HETATM  105  H31 UNL     1      -0.281  -1.847  -3.514  1.00  0.00           H  
HETATM  106  H32 UNL     1      -1.539  -0.085  -3.295  1.00  0.00           H  
HETATM  107  H33 UNL     1      -0.258   0.920  -2.675  1.00  0.00           H  
HETATM  108  H34 UNL     1      -1.138   0.835  -0.615  1.00  0.00           H  
HETATM  109  H35 UNL     1      -3.340   0.688  -0.362  1.00  0.00           H  
HETATM  110  H36 UNL     1      -3.034   1.084  -2.134  1.00  0.00           H  
HETATM  111  H37 UNL     1      -4.240  -0.672  -2.785  1.00  0.00           H  
HETATM  112  H38 UNL     1      -6.001  -0.631  -2.704  1.00  0.00           H  
HETATM  113  H39 UNL     1      -8.374  -3.323  -2.173  1.00  0.00           H  
HETATM  114  H40 UNL     1      -7.690  -0.800  -3.809  1.00  0.00           H  
HETATM  115  H41 UNL     1      -7.579  -2.476  -4.359  1.00  0.00           H  
HETATM  116  H42 UNL     1      -9.419  -1.806  -5.095  1.00  0.00           H  
HETATM  117  H43 UNL     1      -9.336  -0.619  -1.946  1.00  0.00           H  
HETATM  118  H44 UNL     1     -10.883  -1.824  -1.021  1.00  0.00           H  
HETATM  119  H45 UNL     1      -7.609  -1.708   0.263  1.00  0.00           H  
HETATM  120  H46 UNL     1      -8.153  -1.556   1.882  1.00  0.00           H  
HETATM  121  H47 UNL     1      -7.776   0.138   4.900  1.00  0.00           H  
HETATM  122  H48 UNL     1      -6.311  -1.487   2.740  1.00  0.00           H  
HETATM  123  H49 UNL     1      -5.783   0.086   3.581  1.00  0.00           H  
HETATM  124  H50 UNL     1      -5.053  -2.099   4.320  1.00  0.00           H  
HETATM  125  H51 UNL     1      -8.280  -2.592   3.640  1.00  0.00           H  
HETATM  126  H52 UNL     1      -9.359  -2.701   5.765  1.00  0.00           H  
HETATM  127  H53 UNL     1     -10.398  -0.542   4.449  1.00  0.00           H  
HETATM  128  H54 UNL     1     -11.817  -2.319   4.012  1.00  0.00           H  
HETATM  129  H55 UNL     1     -10.411  -2.101   1.813  1.00  0.00           H  
HETATM  130  H56 UNL     1     -10.705   0.691   1.836  1.00  0.00           H  
HETATM  131  H57 UNL     1      -7.505   0.720  -1.621  1.00  0.00           H  
HETATM  132  H58 UNL     1      -7.120   2.244  -1.063  1.00  0.00           H  
HETATM  133  H59 UNL     1      -6.239   3.592  -2.296  1.00  0.00           H  
HETATM  134  H60 UNL     1      -3.409   3.726  -1.917  1.00  0.00           H  
HETATM  135  H61 UNL     1      -3.943   5.291  -1.238  1.00  0.00           H  
HETATM  136  H62 UNL     1      -4.346   4.816  -2.969  1.00  0.00           H  
HETATM  137  H63 UNL     1      -5.718   5.797  -0.560  1.00  0.00           H  
HETATM  138  H64 UNL     1      -7.958   5.550  -0.137  1.00  0.00           H  
HETATM  139  H65 UNL     1      -6.711   4.954   1.559  1.00  0.00           H  
HETATM  140  H66 UNL     1      -4.448   5.063   1.299  1.00  0.00           H  
HETATM  141  H67 UNL     1      -7.837   2.999   1.105  1.00  0.00           H  
HETATM  142  H68 UNL     1      -5.894   3.023   2.741  1.00  0.00           H  
HETATM  143  H69 UNL     1      -2.498  -2.209  -2.736  1.00  0.00           H  
HETATM  144  H70 UNL     1      -4.234  -3.544  -1.012  1.00  0.00           H  
HETATM  145  H71 UNL     1      -1.608  -3.349  -0.858  1.00  0.00           H  
HETATM  146  H72 UNL     1      -2.808  -2.671   0.223  1.00  0.00           H  
HETATM  147  H73 UNL     1      -1.158  -1.256   1.877  1.00  0.00           H  
HETATM  148  H74 UNL     1      -1.681   0.367   1.179  1.00  0.00           H  
HETATM  149  H75 UNL     1      -2.815  -0.981   1.321  1.00  0.00           H  
HETATM  150  H76 UNL     1       0.323  -2.241   0.580  1.00  0.00           H  
HETATM  151  H77 UNL     1       0.829   0.555  -0.570  1.00  0.00           H  
HETATM  152  H78 UNL     1       0.351   0.147   1.105  1.00  0.00           H  
HETATM  153  H79 UNL     1       2.301  -1.326   1.324  1.00  0.00           H  
HETATM  154  H80 UNL     1       2.787   0.353   0.752  1.00  0.00           H  
HETATM  155  H81 UNL     1       4.927  -1.052   0.180  1.00  0.00           H  
HETATM  156  H82 UNL     1       3.887  -2.340   0.774  1.00  0.00           H  
HETATM  157  H83 UNL     1       4.609  -2.570  -0.815  1.00  0.00           H  
HETATM  158  H84 UNL     1       2.549   0.561  -2.002  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    3   74
CONECT    3    4   21
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7    8   82
CONECT    7   83   84   85
CONECT    8    9   86   87
CONECT    9   10
CONECT   10   11   19   88
CONECT   11   12
CONECT   12   13   15   89
CONECT   13   14   90   91
CONECT   14   92
CONECT   15   16   17   93
CONECT   16   94
CONECT   17   18   19   95
CONECT   18   96
CONECT   19   20   97
CONECT   20   98
CONECT   21   22
CONECT   22   23   74   99
CONECT   23   24  100  101
CONECT   24   25   72  102
CONECT   25   26   69  103
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29   67  108
CONECT   29   30  109  110
CONECT   30   31   64  111
CONECT   31   32
CONECT   32   33   52  112
CONECT   33   34
CONECT   34   35   37  113
CONECT   35   36  114  115
CONECT   36  116
CONECT   37   38   39  117
CONECT   38  118
CONECT   39   40   52  119
CONECT   40   41
CONECT   41   42   50  120
CONECT   42   43
CONECT   43   44   46  121
CONECT   44   45  122  123
CONECT   45  124
CONECT   46   47   48  125
CONECT   47  126
CONECT   48   49   50  127
CONECT   49  128
CONECT   50   51  129
CONECT   51  130
CONECT   52   53  131
CONECT   53   54
CONECT   54   55   62  132
CONECT   55   56
CONECT   56   57   58  133
CONECT   57  134  135  136
CONECT   58   59   60  137
CONECT   59  138
CONECT   60   61   62  139
CONECT   61  140
CONECT   62   63  141
CONECT   63  142
CONECT   64   65   66  143
CONECT   65  144
CONECT   66   67  145  146
CONECT   67   68   69
CONECT   68  147  148  149
CONECT   69   70  150
CONECT   70   71  151  152
CONECT   71   72  153  154
CONECT   72   73   74
CONECT   73  155  156  157
CONECT   74  158
END
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SMILES for HMDB0035483 (Tuberoside C (Allium tuberosum))

CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0035483 (Tuberoside C (Allium tuberosum))

InChI=1S/C51H84O23/c1-19(18-66-46-41(63)39(61)35(57)30(15-52)70-46)6-9-27-20(2)33-29(68-27)13-25-23-8-7-22-12-28(26(55)14-51(22,5)24(23)10-11-50(25,33)4)69-49-45(74-47-42(64)38(60)34(56)21(3)67-47)44(37(59)32(17-54)72-49)73-48-43(65)40(62)36(58)31(16-53)71-48/h19,21-26,28-49,52-65H,6-18H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
26-O-beta-D-Glucopyranosyl-(25S)-5alpha-furost-20(22)-ene-2alpha,3beta,26-triol 3-O-alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosideHMDB
Chemical FormulaC51H84O23
Average Molecular Weight1065.1989
Monoisotopic Molecular Weight1064.540338994
IUPAC Name2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number259810-68-9
SMILES
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H84O23/c1-19(18-66-46-41(63)39(61)35(57)30(15-52)70-46)6-9-27-20(2)33-29(68-27)13-25-23-8-7-22-12-28(26(55)14-51(22,5)24(23)10-11-50(25,33)4)69-49-45(74-47-42(64)38(60)34(56)21(3)67-47)44(37(59)32(17-54)72-49)73-48-43(65)40(62)36(58)31(16-53)71-48/h19,21-26,28-49,52-65H,6-18H2,1-5H3
InChI KeyIACOUOXSBMSIBH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • Diterpenoid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Dihydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • 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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB014169
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73203907
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. (). Sang S, Lao A, Wang H, Chen Z. Furostanol saponins from Allium tuberosum. Phytochemistry 1999 Dec;52(8):1611-1615. [Isolation]. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.