Hmdb loader

Showing metabocard for Ginsenoside I (HMDB0035285)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:14:28 UTC
Update Date2022-03-07 02:54:26 UTC
HMDB IDHMDB0035285
Secondary Accession Numbers
  • HMDB35285
Metabolite Identification
Common NameGinsenoside I
DescriptionGinsenoside I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ginsenoside I.
Structure
Data?1563862694
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035285 (Ginsenoside I)


  Mrv0541 05061308212D          

 68 74  0  0  0  0            999 V2000
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    6.4610    1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0035285 (Ginsenoside I)

HMDB0035285
     RDKit          3D
Ginsenoside I
150156  0  0  0  0  0  0  0  0999 V2000
   -7.6064   -5.3307    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472   -5.2332    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1012   -5.7695    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -4.5670    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -3.3868    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -2.6340    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.4609   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -2.2391   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -0.7473    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9731    0.3633   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    0.1380   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0353    1.2510   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156    1.5239   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7774    2.5036    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3029    2.3393    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3578    1.1416    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -0.7691   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9224   -2.1824   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -2.2220    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    2.1563   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.7674   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2812    1.9920   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.7450   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.8738   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    1.2862   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    2.7318   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -5.4300    0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -5.6870    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5323   -5.8032    3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667   -4.9330    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7345   -6.5928    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7158    0.7802   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353    1.0366   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    1.7457   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2980    3.3381   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035285 (Ginsenoside I)


  Mrv0541 05061308212D          

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M  END
> <DATABASE_ID>
HMDB0035285

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O20/c1-21(2)24(68-61)10-16-48(8,67-42-39(60)36(57)33(54)26(19-50)63-42)22-9-14-47(7)31(22)23(52)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(58)34(55)27(20-51)64-43)66-41-38(59)35(56)32(53)25(18-49)62-41/h22-43,49-61H,1,9-20H2,2-8H3

> <INCHI_KEY>
QCCQLRNQOAQMKU-UHFFFAOYSA-N

> <FORMULA>
C48H82O20

> <MOLECULAR_WEIGHT>
979.1527

> <EXACT_MASS>
978.539945064

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
105.52372369230432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.5041111513333337

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.012800377631333

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.484412489006642

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377769772635

> <JCHEM_POLAR_SURFACE_AREA>
327.6000000000001

> <JCHEM_REFRACTIVITY>
236.2690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035285 (Ginsenoside I)

HMDB0035285
     RDKit          3D
Ginsenoside I
150156  0  0  0  0  0  0  0  0999 V2000
   -7.6064   -5.3307    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472   -5.2332    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1012   -5.7695    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -4.5670    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -3.3868    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -2.6340    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.4609   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -2.2391   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -0.7473    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9731    0.3633   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    0.1380   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0353    1.2510   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156    1.5239   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4375    0.4639   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774    2.5036    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3029    2.3393    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    2.7431    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    2.9791   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7378    1.4526    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578    1.1416    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -0.7691   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.6557   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -0.9030   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.4617   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.1826   -2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.0992   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.4179    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.0426    1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.0050    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    1.3285    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    1.9481    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    3.3561    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    1.1621    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    1.6142    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    1.3687    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    1.6506    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    0.6411    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.6040    2.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.7782    2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    1.4531    3.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    2.6387    3.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    2.8497    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    3.7210    1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    2.2986    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    2.3024    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.8896    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    0.0473    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386   -0.7653   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -0.4676   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564   -1.4683   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050   -1.8830   -2.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -0.8483   -3.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3555   -2.6610   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4587   -2.3887    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1846   -2.8957    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103   -4.2714    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224   -2.1824   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -2.2220    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    2.1563   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.7674   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    3.6560   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.9920   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.7450   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.8738   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    1.2862   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    2.7318   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -5.4300    0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -5.6870    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5323   -5.8032    3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667   -4.9330    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7345   -6.5928    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4512   -6.2407    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7916   -5.0280    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -4.3092    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082   -3.7590    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9702   -2.7321    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -3.3665   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -2.2855    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2674   -2.3810   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -3.1807   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   -1.6428   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158    0.7802   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353    1.0366   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    1.7457   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5086    2.4285   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3365    0.7312   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    3.3381   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9475    1.5895    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    3.5310    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    3.5391   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587    1.5859    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    0.1617    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.0867   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.6826   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -1.7489   -2.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.4790   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.8606   -3.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    0.4488   -3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.8042   -3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    1.7264   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.1111   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.5259    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -0.6207    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.1101    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.8108    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    1.9831    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    3.4971    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    3.4828    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    4.1530    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.0940    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    1.4723    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    2.6066    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    0.8906    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.2873    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.3651    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.2272    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    0.9391    4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698    0.7816    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.1389    4.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    3.4677    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    4.3723    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    2.9714   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9959    1.6728    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    0.7742   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132   -0.5657   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945   -1.0380   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109   -2.3623   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739   -2.6959   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6475   -3.5421   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1602    2.2220   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.6925   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    3.9977    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    3.7451   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    4.2122   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    2.8576   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -0.1788   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.6819   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.0828   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.6113   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7744    2.9469   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    2.9976   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -5.8590    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 65 24  1  0
 62 31  1  0
 46 37  1  0
 57 48  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
  6 78  1  0
  8 79  1  0
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  8 81  1  0
 10 82  1  0
 12 83  1  0
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 64146  1  0
 66147  1  0
 66148  1  0
 66149  1  0
 68150  1  0
M  END
Download

PDB for HMDB0035285 (Ginsenoside I)

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      19.674  10.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.270   7.968   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.151  -2.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.171  -2.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.415   2.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.061   2.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.486   0.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.786   5.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.785   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.268   7.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.809  -1.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.773   1.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.094   1.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.900   1.501   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.131  -0.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.766   6.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.737   3.452   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.502  -2.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.410  11.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.736   3.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.221   9.096   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.861   3.992   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.058   4.242   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.720   8.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.156  -3.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.282   9.968   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.760   1.786   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.464  -0.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.761   1.912   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.797  -0.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.404   3.493   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.132  -5.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.810  10.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.439   0.995   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.214  -5.955   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.682   9.372   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.463  -0.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.536  -5.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.026   7.871   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.808  -1.294   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.511  -3.625   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.498   7.418   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.130  -0.503   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.143  -1.210   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.440   1.121   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.107   1.163   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.428   1.954   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.314   5.464   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.823  -3.709   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.066  12.517   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.390   4.074   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.034   5.782   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.453  -5.997   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.466  11.922   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.093   1.744   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.238  -7.495   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.210   9.825   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.141  -1.336   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.881  -5.913   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.898   6.822   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.125  11.352   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.166  -2.876   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.626   8.467   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.106   1.037   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.476  -1.252   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.833  -2.834   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.842   5.917   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.672   9.880   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   44                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   48                                                            
CONECT    9   14   22                                                       
CONECT   10   16   24                                                       
CONECT   11   15   28                                                       
CONECT   12   13   30                                                       
CONECT   13   12   45                                                       
CONECT   14    9   47                                                       
CONECT   15   11   46                                                       
CONECT   16   10   48                                                       
CONECT   17   23   29                                                       
CONECT   18   25   49                                                       
CONECT   19   26   50                                                       
CONECT   20   27   51                                                       
CONECT   21    1    2   24                                                  
CONECT   22    9   31   48                                                  
CONECT   23   17   31   52                                                  
CONECT   24   10   21   68                                                  
CONECT   25   18   32   62                                                  
CONECT   26   19   33   63                                                  
CONECT   27   20   34   64                                                  
CONECT   28   11   44   45                                                  
CONECT   29   17   45   46                                                  
CONECT   30   12   44   65                                                  
CONECT   31   22   23   47                                                  
CONECT   32   25   35   53                                                  
CONECT   33   26   36   54                                                  
CONECT   34   27   37   55                                                  
CONECT   35   32   38   56                                                  
CONECT   36   33   39   57                                                  
CONECT   37   34   40   58                                                  
CONECT   38   35   41   59                                                  
CONECT   39   36   42   60                                                  
CONECT   40   37   43   66                                                  
CONECT   41   38   62   66                                                  
CONECT   42   39   63   67                                                  
CONECT   43   40   64   65                                                  
CONECT   44    3    4   28   30                                             
CONECT   45    5   13   28   29                                             
CONECT   46    6   15   29   47                                             
CONECT   47    7   14   31   46                                             
CONECT   48    8   16   22   67                                             
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   23                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   68                                                            
CONECT   62   25   41                                                       
CONECT   63   26   42                                                       
CONECT   64   27   43                                                       
CONECT   65   30   43                                                       
CONECT   66   40   41                                                       
CONECT   67   42   48                                                       
CONECT   68   24   61                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END
Download

3D PDB for HMDB0035285 (Ginsenoside I)

COMPND    HMDB0035285
HETATM    1  C1  UNL     1      -7.606  -5.331   3.421  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.247  -5.233   2.155  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.101  -5.769   1.056  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.951  -4.567   1.788  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.321  -3.387   0.911  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.045  -2.634   0.483  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.490  -1.461  -0.414  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.216  -2.239  -1.561  1.00  0.00           C  
HETATM    9  O1  UNL     1      -6.327  -0.747   0.317  1.00  0.00           O  
HETATM   10  C9  UNL     1      -6.973   0.363  -0.039  1.00  0.00           C  
HETATM   11  O2  UNL     1      -8.375   0.138  -0.166  1.00  0.00           O  
HETATM   12  C10 UNL     1      -9.035   1.251  -0.575  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.916   1.524  -2.073  1.00  0.00           C  
HETATM   14  O3  UNL     1      -9.437   0.464  -2.815  1.00  0.00           O  
HETATM   15  C12 UNL     1      -8.777   2.504   0.227  1.00  0.00           C  
HETATM   16  O4  UNL     1      -9.303   2.339   1.511  1.00  0.00           O  
HETATM   17  C13 UNL     1      -7.292   2.743   0.410  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.635   2.979  -0.792  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.738   1.453   0.984  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.358   1.142   2.202  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.408  -0.769  -1.119  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.602  -1.656  -2.031  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.304  -0.903  -2.210  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.528   0.462  -1.669  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.379   1.183  -2.715  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.429   0.099  -0.467  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.662  -0.418   0.679  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.320   0.043   1.849  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.203  -0.005   0.759  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.983   1.328   0.124  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.343   1.948   0.439  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.154   3.356   1.019  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.961   1.162   1.602  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.353   1.614   1.922  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.257   1.369   0.735  1.00  0.00           C  
HETATM   36  O8  UNL     1       4.569   1.651   0.985  1.00  0.00           O  
HETATM   37  C29 UNL     1       5.462   0.641   1.025  1.00  0.00           C  
HETATM   38  O9  UNL     1       6.132   0.604   2.281  1.00  0.00           O  
HETATM   39  C30 UNL     1       6.721   1.778   2.630  1.00  0.00           C  
HETATM   40  C31 UNL     1       8.006   1.453   3.370  1.00  0.00           C  
HETATM   41  O10 UNL     1       8.616   2.639   3.712  1.00  0.00           O  
HETATM   42  C32 UNL     1       6.838   2.850   1.620  1.00  0.00           C  
HETATM   43  O11 UNL     1       7.914   3.721   1.934  1.00  0.00           O  
HETATM   44  C33 UNL     1       7.147   2.299   0.261  1.00  0.00           C  
HETATM   45  O12 UNL     1       8.529   2.302   0.069  1.00  0.00           O  
HETATM   46  C34 UNL     1       6.625   0.890   0.045  1.00  0.00           C  
HETATM   47  O13 UNL     1       7.683   0.047   0.383  1.00  0.00           O  
HETATM   48  C35 UNL     1       8.139  -0.765  -0.624  1.00  0.00           C  
HETATM   49  O14 UNL     1       9.436  -0.468  -1.007  1.00  0.00           O  
HETATM   50  C36 UNL     1      10.156  -1.468  -1.575  1.00  0.00           C  
HETATM   51  C37 UNL     1       9.705  -1.883  -2.961  1.00  0.00           C  
HETATM   52  O15 UNL     1       9.773  -0.848  -3.866  1.00  0.00           O  
HETATM   53  C38 UNL     1      10.355  -2.661  -0.674  1.00  0.00           C  
HETATM   54  O16 UNL     1      11.459  -2.389   0.151  1.00  0.00           O  
HETATM   55  C39 UNL     1       9.185  -2.896   0.211  1.00  0.00           C  
HETATM   56  O17 UNL     1       8.910  -4.271   0.232  1.00  0.00           O  
HETATM   57  C40 UNL     1       7.922  -2.182  -0.215  1.00  0.00           C  
HETATM   58  O18 UNL     1       7.087  -2.222   0.932  1.00  0.00           O  
HETATM   59  C41 UNL     1       2.732   2.156  -0.401  1.00  0.00           C  
HETATM   60  C42 UNL     1       3.552   1.767  -1.629  1.00  0.00           C  
HETATM   61  C43 UNL     1       3.038   3.656  -0.226  1.00  0.00           C  
HETATM   62  C44 UNL     1       1.281   1.992  -0.712  1.00  0.00           C  
HETATM   63  C45 UNL     1       1.109   0.745  -1.535  1.00  0.00           C  
HETATM   64  C46 UNL     1      -0.216   0.874  -2.229  1.00  0.00           C  
HETATM   65  C47 UNL     1      -1.358   1.286  -1.339  1.00  0.00           C  
HETATM   66  C48 UNL     1      -1.684   2.732  -1.734  1.00  0.00           C  
HETATM   67  O19 UNL     1      -5.197  -5.430   0.961  1.00  0.00           O  
HETATM   68  O20 UNL     1      -4.035  -5.687   1.472  1.00  0.00           O  
HETATM   69  H1  UNL     1      -8.532  -5.803   3.694  1.00  0.00           H  
HETATM   70  H2  UNL     1      -6.967  -4.933   4.182  1.00  0.00           H  
HETATM   71  H3  UNL     1      -8.734  -6.593   1.464  1.00  0.00           H  
HETATM   72  H4  UNL     1      -7.451  -6.241   0.275  1.00  0.00           H  
HETATM   73  H5  UNL     1      -8.792  -5.028   0.635  1.00  0.00           H  
HETATM   74  H6  UNL     1      -5.376  -4.309   2.675  1.00  0.00           H  
HETATM   75  H7  UNL     1      -6.908  -3.759   0.083  1.00  0.00           H  
HETATM   76  H8  UNL     1      -6.970  -2.732   1.532  1.00  0.00           H  
HETATM   77  H9  UNL     1      -4.439  -3.367  -0.033  1.00  0.00           H  
HETATM   78  H10 UNL     1      -4.673  -2.285   1.468  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.267  -2.381  -1.349  1.00  0.00           H  
HETATM   80  H12 UNL     1      -5.678  -3.181  -1.786  1.00  0.00           H  
HETATM   81  H13 UNL     1      -6.151  -1.643  -2.515  1.00  0.00           H  
HETATM   82  H14 UNL     1      -6.716   0.780  -1.027  1.00  0.00           H  
HETATM   83  H15 UNL     1     -10.135   1.037  -0.407  1.00  0.00           H  
HETATM   84  H16 UNL     1      -7.886   1.746  -2.386  1.00  0.00           H  
HETATM   85  H17 UNL     1      -9.509   2.429  -2.353  1.00  0.00           H  
HETATM   86  H18 UNL     1      -9.337   0.731  -3.769  1.00  0.00           H  
HETATM   87  H19 UNL     1      -9.298   3.338  -0.269  1.00  0.00           H  
HETATM   88  H20 UNL     1      -9.948   1.590   1.470  1.00  0.00           H  
HETATM   89  H21 UNL     1      -7.151   3.531   1.166  1.00  0.00           H  
HETATM   90  H22 UNL     1      -5.823   3.539  -0.589  1.00  0.00           H  
HETATM   91  H23 UNL     1      -5.659   1.586   1.116  1.00  0.00           H  
HETATM   92  H24 UNL     1      -7.449   0.162   2.320  1.00  0.00           H  
HETATM   93  H25 UNL     1      -4.986  -0.087  -1.844  1.00  0.00           H  
HETATM   94  H26 UNL     1      -3.440  -2.683  -1.651  1.00  0.00           H  
HETATM   95  H27 UNL     1      -4.166  -1.749  -2.999  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.506  -1.479  -1.777  1.00  0.00           H  
HETATM   97  H29 UNL     1      -2.112  -0.861  -3.326  1.00  0.00           H  
HETATM   98  H30 UNL     1      -3.857   0.449  -3.437  1.00  0.00           H  
HETATM   99  H31 UNL     1      -2.740   1.804  -3.375  1.00  0.00           H  
HETATM  100  H32 UNL     1      -4.232   1.726  -2.292  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.822   1.111  -0.177  1.00  0.00           H  
HETATM  102  H34 UNL     1      -2.627  -1.526   0.629  1.00  0.00           H  
HETATM  103  H35 UNL     1      -3.347  -0.621   2.558  1.00  0.00           H  
HETATM  104  H36 UNL     1      -0.997   0.110   1.866  1.00  0.00           H  
HETATM  105  H37 UNL     1      -0.526  -0.811   0.449  1.00  0.00           H  
HETATM  106  H38 UNL     1      -1.779   1.983   0.600  1.00  0.00           H  
HETATM  107  H39 UNL     1       0.678   3.497   1.986  1.00  0.00           H  
HETATM  108  H40 UNL     1      -0.927   3.483   1.288  1.00  0.00           H  
HETATM  109  H41 UNL     1       0.501   4.153   0.371  1.00  0.00           H  
HETATM  110  H42 UNL     1       0.989   0.094   1.440  1.00  0.00           H  
HETATM  111  H43 UNL     1       0.351   1.472   2.505  1.00  0.00           H  
HETATM  112  H44 UNL     1       2.455   2.607   2.348  1.00  0.00           H  
HETATM  113  H45 UNL     1       2.719   0.891   2.711  1.00  0.00           H  
HETATM  114  H46 UNL     1       3.163   0.287   0.525  1.00  0.00           H  
HETATM  115  H47 UNL     1       5.106  -0.365   0.847  1.00  0.00           H  
HETATM  116  H48 UNL     1       6.060   2.227   3.463  1.00  0.00           H  
HETATM  117  H49 UNL     1       7.671   0.939   4.324  1.00  0.00           H  
HETATM  118  H50 UNL     1       8.670   0.782   2.829  1.00  0.00           H  
HETATM  119  H51 UNL     1       8.090   3.139   4.399  1.00  0.00           H  
HETATM  120  H52 UNL     1       5.899   3.468   1.550  1.00  0.00           H  
HETATM  121  H53 UNL     1       7.948   4.372   1.171  1.00  0.00           H  
HETATM  122  H54 UNL     1       6.644   2.971  -0.473  1.00  0.00           H  
HETATM  123  H55 UNL     1       8.996   1.673   0.657  1.00  0.00           H  
HETATM  124  H56 UNL     1       6.337   0.774  -0.994  1.00  0.00           H  
HETATM  125  H57 UNL     1       7.513  -0.566  -1.528  1.00  0.00           H  
HETATM  126  H58 UNL     1      11.195  -1.038  -1.744  1.00  0.00           H  
HETATM  127  H59 UNL     1       8.711  -2.362  -2.868  1.00  0.00           H  
HETATM  128  H60 UNL     1      10.374  -2.696  -3.359  1.00  0.00           H  
HETATM  129  H61 UNL     1       9.136  -1.092  -4.613  1.00  0.00           H  
HETATM  130  H62 UNL     1      10.647  -3.542  -1.277  1.00  0.00           H  
HETATM  131  H63 UNL     1      11.205  -1.693   0.831  1.00  0.00           H  
HETATM  132  H64 UNL     1       9.386  -2.606   1.258  1.00  0.00           H  
HETATM  133  H65 UNL     1       8.617  -4.556   1.135  1.00  0.00           H  
HETATM  134  H66 UNL     1       7.365  -2.807  -0.953  1.00  0.00           H  
HETATM  135  H67 UNL     1       7.612  -1.934   1.732  1.00  0.00           H  
HETATM  136  H68 UNL     1       4.555   2.270  -1.494  1.00  0.00           H  
HETATM  137  H69 UNL     1       3.160   2.222  -2.564  1.00  0.00           H  
HETATM  138  H70 UNL     1       3.770   0.693  -1.687  1.00  0.00           H  
HETATM  139  H71 UNL     1       2.849   3.998   0.789  1.00  0.00           H  
HETATM  140  H72 UNL     1       4.155   3.745  -0.384  1.00  0.00           H  
HETATM  141  H73 UNL     1       2.567   4.212  -1.030  1.00  0.00           H  
HETATM  142  H74 UNL     1       1.026   2.858  -1.395  1.00  0.00           H  
HETATM  143  H75 UNL     1       1.253  -0.179  -0.958  1.00  0.00           H  
HETATM  144  H76 UNL     1       1.864   0.682  -2.363  1.00  0.00           H  
HETATM  145  H77 UNL     1      -0.381  -0.083  -2.769  1.00  0.00           H  
HETATM  146  H78 UNL     1      -0.046   1.611  -3.071  1.00  0.00           H  
HETATM  147  H79 UNL     1      -1.248   3.476  -1.043  1.00  0.00           H  
HETATM  148  H80 UNL     1      -2.774   2.947  -1.677  1.00  0.00           H  
HETATM  149  H81 UNL     1      -1.238   2.998  -2.725  1.00  0.00           H  
HETATM  150  H82 UNL     1      -3.332  -5.859   0.790  1.00  0.00           H  
CONECT    1    2    2   69   70
CONECT    2    3    4
CONECT    3   71   72   73
CONECT    4    5   67   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8    9   21
CONECT    8   79   80   81
CONECT    9   10
CONECT   10   11   19   82
CONECT   11   12
CONECT   12   13   15   83
CONECT   13   14   84   85
CONECT   14   86
CONECT   15   16   17   87
CONECT   16   88
CONECT   17   18   19   89
CONECT   18   90
CONECT   19   20   91
CONECT   20   92
CONECT   21   22   26   93
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   26   65
CONECT   25   98   99  100
CONECT   26   27  101
CONECT   27   28   29  102
CONECT   28  103
CONECT   29   30  104  105
CONECT   30   31   65  106
CONECT   31   32   33   62
CONECT   32  107  108  109
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36   59  114
CONECT   36   37
CONECT   37   38   46  115
CONECT   38   39
CONECT   39   40   42  116
CONECT   40   41  117  118
CONECT   41  119
CONECT   42   43   44  120
CONECT   43  121
CONECT   44   45   46  122
CONECT   45  123
CONECT   46   47  124
CONECT   47   48
CONECT   48   49   57  125
CONECT   49   50
CONECT   50   51   53  126
CONECT   51   52  127  128
CONECT   52  129
CONECT   53   54   55  130
CONECT   54  131
CONECT   55   56   57  132
CONECT   56  133
CONECT   57   58  134
CONECT   58  135
CONECT   59   60   61   62
CONECT   60  136  137  138
CONECT   61  139  140  141
CONECT   62   63  142
CONECT   63   64  143  144
CONECT   64   65  145  146
CONECT   65   66
CONECT   66  147  148  149
CONECT   67   68
CONECT   68  150
END
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SMILES for HMDB0035285 (Ginsenoside I)

CC(=C)C(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C)OO
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INCHI for HMDB0035285 (Ginsenoside I)

InChI=1S/C48H82O20/c1-21(2)24(68-61)10-16-48(8,67-42-39(60)36(57)33(54)26(19-50)63-42)22-9-14-47(7)31(22)23(52)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(58)34(55)27(20-51)64-43)66-41-38(59)35(56)32(53)25(18-49)62-41/h22-43,49-61H,1,9-20H2,2-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ginsenoside IMeSH
Chemical FormulaC48H82O20
Average Molecular Weight979.1527
Monoisotopic Molecular Weight978.539945064
IUPAC Name2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number227758-58-9
SMILES
CC(=C)C(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C)OO
InChI Identifier
InChI=1S/C48H82O20/c1-21(2)24(68-61)10-16-48(8,67-42-39(60)36(57)33(54)26(19-50)63-42)22-9-14-47(7)31(22)23(52)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(58)34(55)27(20-51)64-43)66-41-38(59)35(56)32(53)25(18-49)62-41/h22-43,49-61H,1,9-20H2,2-8H3
InChI KeyQCCQLRNQOAQMKU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroidal glycoside
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Hydroperoxide
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Peroxol
  • Alkyl hydroperoxide
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • 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
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP-0.02ALOGPS
logP-0.5ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area327.6 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity236.27 m³·mol⁻¹ChemAxon
Polarizability105.52 ųChemAxon
Number of Rings7ChemAxon
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]-330.03730932474
DeepCCS[M+Na]+304.00430932474
AllCCS[M+H]+298.532859911
AllCCS[M+H-H2O]+298.732859911
AllCCS[M+NH4]+298.332859911
AllCCS[M+Na]+298.232859911
AllCCS[M-H]-271.132859911
AllCCS[M+Na-2H]-277.932859911
AllCCS[M+HCOO]-285.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.84 minutes32390414
Predicted by Siyang on May 30, 202215.4244 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid233.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3322.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid155.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid181.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid481.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid706.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)606.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1035.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid594.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1638.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid419.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate312.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 10V, Positive-QTOFsplash10-029b-0100209726-e5ef8c00235579bdd55e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 20V, Positive-QTOFsplash10-0k9e-0100509411-7e810d72ab1b1c7bf19f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 40V, Positive-QTOFsplash10-0gvo-0400709211-304a9579c31f291944112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 10V, Negative-QTOFsplash10-056s-2400006659-ab5de932867d2d456c402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 20V, Negative-QTOFsplash10-002k-1800109744-594aa3910e76e401e9dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 40V, Negative-QTOFsplash10-0ufr-4900308010-cf52eb07dad1661598922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 10V, Negative-QTOFsplash10-002f-0000000119-5351f453089a802707732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 20V, Negative-QTOFsplash10-0a4i-4000002239-f6704a1f136af722f5ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 40V, Negative-QTOFsplash10-0a4i-9100000651-b339e10d3b516d08a3612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 10V, Positive-QTOFsplash10-016r-0000001903-538e7a67cd9b590330422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 20V, Positive-QTOFsplash10-0gc0-4100016907-ee0ab2ec1e95d4d4b1d22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside I 40V, Positive-QTOFsplash10-05ow-9601000242-7dd258d1d02050e8d6582021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013947
KNApSAcK IDC00030391
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751696
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.